(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

C93H123N9O6 — CID 159412346

IUPAC(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CCC5OC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)n1.C[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.C[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.C[C@]12CCNC(=O)OC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccn3)=CC[C@@H]12
InChIInChI=1S/C24H33N3O2.C24H32N2O.C23H29NO.C22H29N3O2/c1-4-15-13-25-14-20(27-15)19-7-6-17-16-5-8-21-24(3,11-12-26-22(28)29-21)18(16)9-10-23(17,19)2;1-23-12-10-22(27)26-15-17(23)5-6-18-20-8-7-19(16-4-3-13-25-14-16)24(20,2)11-9-21(18)23;1-22-10-9-21-18(6-5-16-12-17(25)13-23(16,21)2)20(22)8-7-19(22)15-4-3-11-24-14-15;1-21-8-7-16-14(3-6-19-22(16,2)9-10-25-20(26)27-19)15(21)4-5-17(21)18-13-23-11-12-24-18/h7,13-14,16-18,21H,4-6,8-12H2,1-3H3,(H,26,28);3-4,7,13-14,17-18,20-21H,5-6,8-12,15H2,1-2H3,(H,26,27);3-4,7,11,14,16,18,20-21H,5-6,8-10,12-13H2,1-2H3;5,11-16,19H,3-4,6-10H2,1-2H3,(H,25,26)/t16-,17-,18-,21?,23-,24+;17-,18-,20-,21-,23-,24+;16-,18-,20-,21-,22+,23-;14-,15-,16-,19?,21-,22+/m0000/s1
InChIKeyLOSPQEULDDZMAE-JWGYPJMSSA-N
MW1463.06 g/mol
LogP19.12
Rot. Bonds5

About (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (PubChem CID 159412346) has the molecular formula C93H123N9O6 and a molecular weight of 1463.06 g/mol. Its IUPAC name is (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.

Molecular Properties

Compound Name(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
PubChem CID159412346
Molecular FormulaC93H123N9O6
Molecular Weight1463.06 g/mol
Exact Mass1461.96
IUPAC Name(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CCC5OC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)n1.C[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.C[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.C[C@]12CCNC(=O)OC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccn3)=CC[C@@H]12
InChIInChI=1S/C24H33N3O2.C24H32N2O.C23H29NO.C22H29N3O2/c1-4-15-13-25-14-20(27-15)19-7-6-17-16-5-8-21-24(3,11-12-26-22(28)29-21)18(16)9-10-23(17,19)2;1-23-12-10-22(27)26-15-17(23)5-6-18-20-8-7-19(16-4-3-13-25-14-16)24(20,2)11-9-21(18)23;1-22-10-9-21-18(6-5-16-12-17(25)13-23(16,21)2)20(22)8-7-19(22)15-4-3-11-24-14-15;1-21-8-7-16-14(3-6-19-22(16,2)9-10-25-20(26)27-19)15(21)4-5-17(21)18-13-23-11-12-24-18/h7,13-14,16-18,21H,4-6,8-12H2,1-3H3,(H,26,28);3-4,7,13-14,17-18,20-21H,5-6,8-12,15H2,1-2H3,(H,26,27);3-4,7,11,14,16,18,20-21H,5-6,8-10,12-13H2,1-2H3;5,11-16,19H,3-4,6-10H2,1-2H3,(H,25,26)/t16-,17-,18-,21?,23-,24+;17-,18-,20-,21-,23-,24+;16-,18-,20-,21-,22+,23-;14-,15-,16-,19?,21-,22+/m0000/s1
InChIKeyLOSPQEULDDZMAE-JWGYPJMSSA-N
XLogP19.12
TPSA200.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.06
LogP ≤ 519.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one with MolForge

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Launch Full Analysis

Related Compounds

9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
(1S,2R,11S,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312007
(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312170
2,16-dimethyl-15-(6-methylpyrazin-2-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 76732030
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
3-[(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-2-nitroso-1,2,3,3b,4,5,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl]pyridine
CID 123159977
(8R,9R,10S,13S,14S)-7-ethyl-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67226166
3-[(3S,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
CID 122644566
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728
N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methylacetamide
CID 76533146

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The IUPAC name of (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (CID 159412346) is (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.
What is the SMILES notation for (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The canonical SMILES for (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is CCc1cncc(C2=CC[C@H]3[C@@H]4CCC5OC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)n1.C[C@]12CC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.C[C@]12CCC(=O)NC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.C[C@]12CCNC(=O)OC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cnccn3)=CC[C@@H]12.
What is the InChIKey of (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The InChIKey is LOSPQEULDDZMAE-JWGYPJMSSA-N. The full InChI is InChI=1S/C24H33N3O2.C24H32N2O.C23H29NO.C22H29N3O2/c1-4-15-13-25-14-20(27-15)19-7-6-17-16-5-8-21-24(3,11-12-26-22(28)29-21)18(16)9-10-23(17,19)2;1-23-12-10-22(27)26-15-17(23)5-6-18-20-8-7-19(16-4-3-13-25-14-16)24(20,2)11-9-21(18)23;1-22-10-9-21-18(6-5-16-12-17(25)13-23(16,21)2)20(22)8-7-19(22)15-4-3-11-24-14-15;1-21-8-7-16-14(3-6-19-22(16,2)9-10-25-20(26)27-19)15(21)4-5-17(21)18-13-23-11-12-24-18/h7,13-14,16-18,21H,4-6,8-12H2,1-3H3,(H,26,28);3-4,7,13-14,17-18,20-21H,5-6,8-12,15H2,1-2H3,(H,26,27);3-4,7,11,14,16,18,20-21H,5-6,8-10,12-13H2,1-2H3;5,11-16,19H,3-4,6-10H2,1-2H3,(H,25,26)/t16-,17-,18-,21?,23-,24+;17-,18-,20-,21-,23-,24+;16-,18-,20-,21-,22+,23-;14-,15-,16-,19?,21-,22+/m0000/s1.
What are the key properties of (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
(3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one has a molecular weight of 1463.06 g/mol, XLogP of 19.12, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aS,8aS,8bR,10aS)-3a,5a-dimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one;(1S,2R,11S,12S,16S)-2,16-dimethyl-15-pyrazin-2-yl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one;(1S,2R,8R,11R,12S,16S)-2,16-dimethyl-15-pyridin-3-yl-6-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-5-one;(1S,2R,11S,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is sourced from PubChem (CID 159412346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).