(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol

C170H188N14O9 — CID 162172584

IUPAC(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol
SMILESCCCC[C@H]1c2ccccc2[C@@]2(O)[C@@H](CCc3cccnc3)CCCN12.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1COC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccccc3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccccc3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccco3)N1CC[C@@H]2CCc1cccnc1
InChIInChI=1S/C26H28N2O.C25H28N2O.C25H26N2O.C24H26N2O2.C24H26N2O.C23H24N2O2.C23H30N2O/c29-26-22(15-14-21-10-6-16-27-19-21)11-7-17-28(26)25(18-20-8-2-1-3-9-20)23-12-4-5-13-24(23)26;28-25-21(14-13-20-9-5-15-26-18-20)10-6-16-27(25)24(17-19-7-1-2-8-19)22-11-3-4-12-23(22)25;28-25-21(13-12-20-9-6-15-26-18-20)14-16-27(25)24(17-19-7-2-1-3-8-19)22-10-4-5-11-23(22)25;27-24-20(12-11-19-8-5-13-25-15-19)16-28-17-26(24)23(14-18-6-1-2-7-18)21-9-3-4-10-22(21)24;27-24-20(12-11-19-8-5-14-25-17-19)13-15-26(24)23(16-18-6-1-2-7-18)21-9-3-4-10-22(21)24;26-23-18(10-9-17-5-3-12-24-16-17)11-13-25(23)22(15-19-6-4-14-27-19)20-7-1-2-8-21(20)23;1-2-3-12-22-20-10-4-5-11-21(20)23(26)19(9-7-16-25(22)23)14-13-18-8-6-15-24-17-18/h1-6,8-10,12-13,16,19,22,25,29H,7,11,14-15,17-18H2;1-5,7,9,11-12,15,18,21,24,28H,6,8,10,13-14,16-17H2;1-11,15,18,21,24,28H,12-14,16-17H2;1-6,8-10,13,15,20,23,27H,7,11-12,14,16-17H2;1-6,8-10,14,17,20,23,27H,7,11-13,15-16H2;1-8,12,14,16,18,22,26H,9-11,13,15H2;4-6,8,10-11,15,17,19,22,26H,2-3,7,9,12-14,16H2,1H3/t22-,25+,26+;21-,24+,25+;21-,24-,25-;2*20-,23-,24-;18-,22-,23-;19-,22+,23+/m1100001/s1
InChIKeyZNZFGVJKBIEYKD-HSRBXVRXSA-N
MW2571.46 g/mol
LogP31.75
Rot. Bonds36

About (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol

(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol (PubChem CID 162172584) has the molecular formula C170H188N14O9 and a molecular weight of 2571.46 g/mol. Its IUPAC name is (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol.

Molecular Properties

Compound Name(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol
PubChem CID162172584
Molecular FormulaC170H188N14O9
Molecular Weight2571.46 g/mol
Exact Mass2569.47
IUPAC Name(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol
SMILESCCCC[C@H]1c2ccccc2[C@@]2(O)[C@@H](CCc3cccnc3)CCCN12.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1COC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccccc3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccccc3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccco3)N1CC[C@@H]2CCc1cccnc1
InChIInChI=1S/C26H28N2O.C25H28N2O.C25H26N2O.C24H26N2O2.C24H26N2O.C23H24N2O2.C23H30N2O/c29-26-22(15-14-21-10-6-16-27-19-21)11-7-17-28(26)25(18-20-8-2-1-3-9-20)23-12-4-5-13-24(23)26;28-25-21(14-13-20-9-5-15-26-18-20)10-6-16-27(25)24(17-19-7-1-2-8-19)22-11-3-4-12-23(22)25;28-25-21(13-12-20-9-6-15-26-18-20)14-16-27(25)24(17-19-7-2-1-3-8-19)22-10-4-5-11-23(22)25;27-24-20(12-11-19-8-5-13-25-15-19)16-28-17-26(24)23(14-18-6-1-2-7-18)21-9-3-4-10-22(21)24;27-24-20(12-11-19-8-5-14-25-17-19)13-15-26(24)23(16-18-6-1-2-7-18)21-9-3-4-10-22(21)24;26-23-18(10-9-17-5-3-12-24-16-17)11-13-25(23)22(15-19-6-4-14-27-19)20-7-1-2-8-21(20)23;1-2-3-12-22-20-10-4-5-11-21(20)23(26)19(9-7-16-25(22)23)14-13-18-8-6-15-24-17-18/h1-6,8-10,12-13,16,19,22,25,29H,7,11,14-15,17-18H2;1-5,7,9,11-12,15,18,21,24,28H,6,8,10,13-14,16-17H2;1-11,15,18,21,24,28H,12-14,16-17H2;1-6,8-10,13,15,20,23,27H,7,11-12,14,16-17H2;1-6,8-10,14,17,20,23,27H,7,11-13,15-16H2;1-8,12,14,16,18,22,26H,9-11,13,15H2;4-6,8,10-11,15,17,19,22,26H,2-3,7,9,12-14,16H2,1H3/t22-,25+,26+;21-,24+,25+;21-,24-,25-;2*20-,23-,24-;18-,22-,23-;19-,22+,23+/m1100001/s1
InChIKeyZNZFGVJKBIEYKD-HSRBXVRXSA-N
XLogP31.75
TPSA276.89 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002571.46
LogP ≤ 531.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol with MolForge

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Related Compounds

Bis[4'-(furan-2-yl)-2,2':6',2''-terpyridine]nickel(II) dichloride decahydrate
CID 139088388
2-(3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1,2,2,2-pentadeuterioethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine;2-(3,9-dihydrofluoren-3-id-2-yl)pyridine;pentakis(iridium);pentakis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)
CID 157084564
2-(3H-dibenzofuran-3-id-2-yl)pyridine;tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;tris(5-methyl-2-phenylpyridine);bis(2-[6-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]pyridine);2-phenylpyridine
CID 157100281
bis(2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine);2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium);5-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 157130445
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;bis(4-hydroxypent-3-en-2-one);octakis(iridium);bis(2-(6-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine);4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);tetrakis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 157187118
2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);4-hydroxypent-3-en-2-one;pentakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 157192289
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(2H-dibenzofuran-2-id-3-yl)pyridine;2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;tetrakis(iridium);tetrakis(4-methyl-5-phenyl-2-phenylpyridine)
CID 157210460
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine);2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(4-fluorophenyl)-4-methyl-2-phenyl-3,4-dihydropyridine;pentakis(iridium);5-methyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 157214448
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine)
CID 157246576
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine)
CID 157291373
bis(2-(4H-1-benzoxonin-4-id-3-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine);5-(1-deuteriocyclopropyl)-2-(4-methylcyclohexa-1,3-dien-1-yl)pyridine;3,4-dideuterio-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)-3,4-dihydropyridine;3,4-dideuterio-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);5-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3,4-dihydropyridine
CID 157307139
1-(3H-dibenzofuran-3-id-4-yl)-3-[2-(3H-dibenzofuran-3-id-4-yl)propan-2-yl]isoquinoline;1-(3H-dibenzofuran-3-id-4-yl)-3-(2-phenylpropan-2-yl)isoquinoline;3-[2-(3H-dibenzofuran-3-id-4-yl)propan-2-yl]-1-phenylisoquinoline;tetrakis(iridium(3+));1-phenyl-3-(2-phenylpropan-2-yl)isoquinoline;tris(2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine);2-(2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 157327682

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
The IUPAC name of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol (CID 162172584) is (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol.
What is the SMILES notation for (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
The canonical SMILES for (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol is CCCC[C@H]1c2ccccc2[C@@]2(O)[C@@H](CCc3cccnc3)CCCN12.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](CC3=CC=CC3)N1COC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccccc3)N1CCC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccccc3)N1CC[C@@H]2CCc1cccnc1.O[C@@]12c3ccccc3[C@H](Cc3ccco3)N1CC[C@@H]2CCc1cccnc1.
What is the InChIKey of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
The InChIKey is ZNZFGVJKBIEYKD-HSRBXVRXSA-N. The full InChI is InChI=1S/C26H28N2O.C25H28N2O.C25H26N2O.C24H26N2O2.C24H26N2O.C23H24N2O2.C23H30N2O/c29-26-22(15-14-21-10-6-16-27-19-21)11-7-17-28(26)25(18-20-8-2-1-3-9-20)23-12-4-5-13-24(23)26;28-25-21(14-13-20-9-5-15-26-18-20)10-6-16-27(25)24(17-19-7-1-2-8-19)22-11-3-4-12-23(22)25;28-25-21(13-12-20-9-6-15-26-18-20)14-16-27(25)24(17-19-7-2-1-3-8-19)22-10-4-5-11-23(22)25;27-24-20(12-11-19-8-5-13-25-15-19)16-28-17-26(24)23(14-18-6-1-2-7-18)21-9-3-4-10-22(21)24;27-24-20(12-11-19-8-5-14-25-17-19)13-15-26(24)23(16-18-6-1-2-7-18)21-9-3-4-10-22(21)24;26-23-18(10-9-17-5-3-12-24-16-17)11-13-25(23)22(15-19-6-4-14-27-19)20-7-1-2-8-21(20)23;1-2-3-12-22-20-10-4-5-11-21(20)23(26)19(9-7-16-25(22)23)14-13-18-8-6-15-24-17-18/h1-6,8-10,12-13,16,19,22,25,29H,7,11,14-15,17-18H2;1-5,7,9,11-12,15,18,21,24,28H,6,8,10,13-14,16-17H2;1-11,15,18,21,24,28H,12-14,16-17H2;1-6,8-10,13,15,20,23,27H,7,11-12,14,16-17H2;1-6,8-10,14,17,20,23,27H,7,11-13,15-16H2;1-8,12,14,16,18,22,26H,9-11,13,15H2;4-6,8,10-11,15,17,19,22,26H,2-3,7,9,12-14,16H2,1H3/t22-,25+,26+;21-,24+,25+;21-,24-,25-;2*20-,23-,24-;18-,22-,23-;19-,22+,23+/m1100001/s1.
What are the key properties of (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol?
(4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol has a molecular weight of 2571.46 g/mol, XLogP of 31.75, 36 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,9S)-9-(cyclopenta-1,3-dien-1-ylmethyl)-4-(2-pyridin-3-ylethyl)-1,3,4,9-tetrahydro-[1,3]oxazino[4,3-a]isoindol-4a-ol;(1S,6S,10bS)-6-benzyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-benzyl-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,6S,10bS)-6-butyl-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,6S,10bS)-6-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-2,3,4,6-tetrahydro-1H-pyrido[2,1-a]isoindol-10b-ol;(1S,5S,9bS)-5-(cyclopenta-1,3-dien-1-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol;(1S,5S,9bS)-5-(furan-2-ylmethyl)-1-(2-pyridin-3-ylethyl)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-ol is sourced from PubChem (CID 162172584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).