(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

C35H43N7O3 — CID 171462606

IUPAC(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@@H]5C)n(C3CC3)c12
InChIInChI=1S/C35H43N7O3/c1-20-26-13-9-21-17-29(40(33(21)38-26)15-7-5-3-4-6-8-31(43)37-20)34-39-27-16-22(18-30(45-2)32(27)42(34)23-10-11-23)35(44)41-24-12-14-28(41)25(36)19-24/h9,13,16-18,20,23-25,28H,3-8,10-12,14-15,19,36H2,1-2H3,(H,37,43)/t20-,24+,25-,28-/m1/s1
InChIKeyNHDMLSMOXYUDSI-NQLBUQGNSA-N
MW609.78 g/mol
LogP5.63
Rot. Bonds4

About (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (PubChem CID 171462606) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.

Molecular Properties

Compound Name(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
PubChem CID171462606
Molecular FormulaC35H43N7O3
Molecular Weight609.78 g/mol
Exact Mass609.34
IUPAC Name(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@@H]5C)n(C3CC3)c12
InChIInChI=1S/C35H43N7O3/c1-20-26-13-9-21-17-29(40(33(21)38-26)15-7-5-3-4-6-8-31(43)37-20)34-39-27-16-22(18-30(45-2)32(27)42(34)23-10-11-23)35(44)41-24-12-14-28(41)25(36)19-24/h9,13,16-18,20,23-25,28H,3-8,10-12,14-15,19,36H2,1-2H3,(H,37,43)/t20-,24+,25-,28-/m1/s1
InChIKeyNHDMLSMOXYUDSI-NQLBUQGNSA-N
XLogP5.63
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one with MolForge

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Related Compounds

(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-8-oxa-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 166561060
(2R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462102
(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one
CID 171462216
(2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462098
[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[7-methoxy-1-methyl-2-[(3Z,11R)-11-methyl-9,9-dioxo-9λ6-thia-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-3,12(19),13,15(18),16-pentaen-17-yl]benzimidazol-5-yl]methanone
CID 171462529
17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-2-methyl-3,16,22-triazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 166625416
(10R)-16-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-10-methyl-6-oxa-1,9,18-triazatricyclo[9.5.2.014,17]octadeca-11(18),12,14(17),15-tetraen-8-one
CID 171462170
benzyl N-[(1R,2R,4S)-7-[2-(11-cyclopropyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 166525196
(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462502
(2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-4-one
CID 171462645
(2R)-15-[7-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-2-methyl-3,8,14,20,22-pentazatetracyclo[12.5.2.15,8.017,21]docosa-1(20),5(22),6,15,17(21),18-hexaen-4-one
CID 171462779
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027

Frequently Asked Questions

What is the IUPAC name of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The IUPAC name of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (CID 171462606) is (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.
What is the SMILES notation for (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The canonical SMILES for (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3CCCCCCCC(=O)N[C@@H]5C)n(C3CC3)c12.
What is the InChIKey of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
The InChIKey is NHDMLSMOXYUDSI-NQLBUQGNSA-N. The full InChI is InChI=1S/C35H43N7O3/c1-20-26-13-9-21-17-29(40(33(21)38-26)15-7-5-3-4-6-8-31(43)37-20)34-39-27-16-22(18-30(45-2)32(27)42(34)23-10-11-23)35(44)41-24-12-14-28(41)25(36)19-24/h9,13,16-18,20,23-25,28H,3-8,10-12,14-15,19,36H2,1-2H3,(H,37,43)/t20-,24+,25-,28-/m1/s1.
What are the key properties of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?
(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one has a molecular weight of 609.78 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is sourced from PubChem (CID 171462606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).