[(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C149H149FN26O13 — CID 163495086

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESCOc1cc2cc(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)n(CC3CC3)c2cc1OC.COc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)cc3ccccc32)cc1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccc(F)cc2)n4CCO3)C1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccccc2)n4CCO3)C1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2cccnc2)n4CCO3)C1
InChIInChI=1S/C31H31N5O3.C30H28FN5O2.C30H29N5O2.C29H28N6O2.C29H33N5O4/c1-38-24-10-8-20(9-11-24)18-36-26-7-3-2-5-21(26)16-27(36)30-33-25-15-22(17-28-29(25)35(30)13-14-39-28)31(37)34-12-4-6-23(32)19-34;31-22-9-7-19(8-10-22)17-36-25-6-2-1-4-20(25)15-26(36)29-33-24-14-21(16-27-28(24)35(29)12-13-38-27)30(37)34-11-3-5-23(32)18-34;31-23-10-6-12-33(19-23)30(36)22-15-24-28-27(17-22)37-14-13-34(28)29(32-24)26-16-21-9-4-5-11-25(21)35(26)18-20-7-2-1-3-8-20;30-22-7-4-10-33(18-22)29(36)21-13-23-27-26(15-21)37-12-11-34(27)28(32-23)25-14-20-6-1-2-8-24(20)35(25)17-19-5-3-9-31-16-19;1-36-24-12-18-11-23(34(15-17-5-6-17)22(18)14-25(24)37-2)28-31-21-10-19(13-26-27(21)33(28)8-9-38-26)29(35)32-7-3-4-20(30)16-32/h2-3,5,7-11,15-17,23H,4,6,12-14,18-19,32H2,1H3;1-2,4,6-10,14-16,23H,3,5,11-13,17-18,32H2;1-5,7-9,11,15-17,23H,6,10,12-14,18-19,31H2;1-3,5-6,8-9,13-16,22H,4,7,10-12,17-18,30H2;10-14,17,20H,3-9,15-16,30H2,1-2H3/t3*23-;22-;20-/m11111/s1
InChIKeyCPZXGTVRGOPINP-MVCFASJGSA-N
MW2531.00 g/mol
LogP22.23
Rot. Bonds23

About [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 163495086) has the molecular formula C149H149FN26O13 and a molecular weight of 2531.00 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID163495086
Molecular FormulaC149H149FN26O13
Molecular Weight2531.00 g/mol
Exact Mass2529.18
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESCOc1cc2cc(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)n(CC3CC3)c2cc1OC.COc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)cc3ccccc32)cc1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccc(F)cc2)n4CCO3)C1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccccc2)n4CCO3)C1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2cccnc2)n4CCO3)C1
InChIInChI=1S/C31H31N5O3.C30H28FN5O2.C30H29N5O2.C29H28N6O2.C29H33N5O4/c1-38-24-10-8-20(9-11-24)18-36-26-7-3-2-5-21(26)16-27(36)30-33-25-15-22(17-28-29(25)35(30)13-14-39-28)31(37)34-12-4-6-23(32)19-34;31-22-9-7-19(8-10-22)17-36-25-6-2-1-4-20(25)15-26(36)29-33-24-14-21(16-27-28(24)35(29)12-13-38-27)30(37)34-11-3-5-23(32)18-34;31-23-10-6-12-33(19-23)30(36)22-15-24-28-27(17-22)37-14-13-34(28)29(32-24)26-16-21-9-4-5-11-25(21)35(26)18-20-7-2-1-3-8-20;30-22-7-4-10-33(18-22)29(36)21-13-23-27-26(15-21)37-12-11-34(27)28(32-23)25-14-20-6-1-2-8-24(20)35(25)17-19-5-3-9-31-16-19;1-36-24-12-18-11-23(34(15-17-5-6-17)22(18)14-25(24)37-2)28-31-21-10-19(13-26-27(21)33(28)8-9-38-26)29(35)32-7-3-4-20(30)16-32/h2-3,5,7-11,15-17,23H,4,6,12-14,18-19,32H2,1H3;1-2,4,6-10,14-16,23H,3,5,11-13,17-18,32H2;1-5,7-9,11,15-17,23H,6,10,12-14,18-19,31H2;1-3,5-6,8-9,13-16,22H,4,7,10-12,17-18,30H2;10-14,17,20H,3-9,15-16,30H2,1-2H3/t3*23-;22-;20-/m11111/s1
InChIKeyCPZXGTVRGOPINP-MVCFASJGSA-N
XLogP22.23
TPSA432.13 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002531.00
LogP ≤ 522.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Analyze [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone with MolForge

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Related Compounds

US11833156, Example 9
CID 138490946
US11833156, Example 15
CID 138490977
US11833156, Example 14
CID 138503118
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[(6-fluoro-3-pyridinyl)oxy]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156705257
3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 166493397
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 166493408
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 166493477
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one
CID 166493521
(1R,4R,7R)-2-{2-[1-(cyclopropylmethy))-6-(2-fluoro-3-methylpyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-1,3-benzodiazole-5-carbonyl}-2-azabicyclo[2.2.1]heptan-7-amine
CID 166493684
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1-oxidoquinolin-1-ium-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493767
5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 166493825
ethyl 2-[5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]acetate
CID 166493840

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 163495086) is [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is COc1cc2cc(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)n(CC3CC3)c2cc1OC.COc1ccc(Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)C5)cc5c4n3CCO5)cc3ccccc32)cc1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccc(F)cc2)n4CCO3)C1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccccc2)n4CCO3)C1.N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2cccnc2)n4CCO3)C1.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is CPZXGTVRGOPINP-MVCFASJGSA-N. The full InChI is InChI=1S/C31H31N5O3.C30H28FN5O2.C30H29N5O2.C29H28N6O2.C29H33N5O4/c1-38-24-10-8-20(9-11-24)18-36-26-7-3-2-5-21(26)16-27(36)30-33-25-15-22(17-28-29(25)35(30)13-14-39-28)31(37)34-12-4-6-23(32)19-34;31-22-9-7-19(8-10-22)17-36-25-6-2-1-4-20(25)15-26(36)29-33-24-14-21(16-27-28(24)35(29)12-13-38-27)30(37)34-11-3-5-23(32)18-34;31-23-10-6-12-33(19-23)30(36)22-15-24-28-27(17-22)37-14-13-34(28)29(32-24)26-16-21-9-4-5-11-25(21)35(26)18-20-7-2-1-3-8-20;30-22-7-4-10-33(18-22)29(36)21-13-23-27-26(15-21)37-12-11-34(27)28(32-23)25-14-20-6-1-2-8-24(20)35(25)17-19-5-3-9-31-16-19;1-36-24-12-18-11-23(34(15-17-5-6-17)22(18)14-25(24)37-2)28-31-21-10-19(13-26-27(21)33(28)8-9-38-26)29(35)32-7-3-4-20(30)16-32/h2-3,5,7-11,15-17,23H,4,6,12-14,18-19,32H2,1H3;1-2,4,6-10,14-16,23H,3,5,11-13,17-18,32H2;1-5,7-9,11,15-17,23H,6,10,12-14,18-19,31H2;1-3,5-6,8-9,13-16,22H,4,7,10-12,17-18,30H2;10-14,17,20H,3-9,15-16,30H2,1-2H3/t3*23-;22-;20-/m11111/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 2531.00 g/mol, XLogP of 22.23, 23 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-(1-benzylindol-2-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-5,6-dimethoxyindol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-methoxyphenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[2-[1-(pyridin-3-ylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 163495086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).