[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C29H31N5O3 — CID 134482158

IUPAC[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC7C[C@@H]5[C@H]76)cc(OC)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C29H31N5O3/c1-32-26-20(9-18(12-23(26)36-2)29(35)34-14-19-8-17-11-21(34)25(17)19)30-28(32)22-10-16-6-7-24(37-3)31-27(16)33(22)13-15-4-5-15/h6-7,9-10,12,15,17,19,21,25H,4-5,8,11,13-14H2,1-3H3/t17?,19-,21-,25-/m1/s1
InChIKeyQAZGHLSNHIJOFB-SEOGEUHDSA-N
MW497.60 g/mol
LogP4.50
Rot. Bonds6

About [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 134482158) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID134482158
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC7C[C@@H]5[C@H]76)cc(OC)c4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C29H31N5O3/c1-32-26-20(9-18(12-23(26)36-2)29(35)34-14-19-8-17-11-21(34)25(17)19)30-28(32)22-10-16-6-7-24(37-3)31-27(16)33(22)13-15-4-5-15/h6-7,9-10,12,15,17,19,21,25H,4-5,8,11,13-14H2,1-3H3/t17?,19-,21-,25-/m1/s1
InChIKeyQAZGHLSNHIJOFB-SEOGEUHDSA-N
XLogP4.50
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166764142
[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257691
[(1S,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-5-(1H-inden-2-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329997
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494348
[2-[1-(cyclopropylmethyl)-6-(2-methylpyrazol-3-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167257470
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-piperidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481945
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-pyridin-4-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 175829955
[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167258386
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone
CID 134481954
[2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 167257219
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-(cyclopropylmethyl)-2-methoxypyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230770
1-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N,N-dimethylazetidine-3-carboxamide
CID 166494640

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 134482158) is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC7C[C@@H]5[C@H]76)cc(OC)c4n3C)n(CC3CC3)c2n1.
What is the InChIKey of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is QAZGHLSNHIJOFB-SEOGEUHDSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-32-26-20(9-18(12-23(26)36-2)29(35)34-14-19-8-17-11-21(34)25(17)19)30-28(32)22-10-16-6-7-24(37-3)31-27(16)33(22)13-15-4-5-15/h6-7,9-10,12,15,17,19,21,25H,4-5,8,11,13-14H2,1-3H3/t17?,19-,21-,25-/m1/s1.
What are the key properties of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 497.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 134482158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).