2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile

C29H31N7O3 — CID 129230788

IUPAC2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile
SMILESCOc1cc(C(=O)N2C[C@H]3C[C@H](OCC#N)[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H31N7O3/c1-34-25-20(33-28(34)21-11-17-4-3-8-32-27(17)35(21)14-16-5-6-16)10-18(12-22(25)38-2)29(37)36-15-19-13-23(39-9-7-30)26(36)24(19)31/h3-4,8,10-12,16,19,23-24,26H,5-6,9,13-15,31H2,1-2H3/t19-,23+,24-,26-/m1/s1
InChIKeyFCBUUWHXNWETAS-LRZQZFAJSA-N
MW525.61 g/mol
LogP3.09
Rot. Bonds7

About 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile

2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile (PubChem CID 129230788) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile
PubChem CID129230788
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Name2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile
SMILESCOc1cc(C(=O)N2C[C@H]3C[C@H](OCC#N)[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H31N7O3/c1-34-25-20(33-28(34)21-11-17-4-3-8-32-27(17)35(21)14-16-5-6-16)10-18(12-22(25)38-2)29(37)36-15-19-13-23(39-9-7-30)26(36)24(19)31/h3-4,8,10-12,16,19,23-24,26H,5-6,9,13-15,31H2,1-2H3/t19-,23+,24-,26-/m1/s1
InChIKeyFCBUUWHXNWETAS-LRZQZFAJSA-N
XLogP3.09
TPSA124.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile with MolForge

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Related Compounds

[(4R,6S)-7-amino-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329776
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 145329831
[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(4S,6S)-6-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 166764246
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 129230099
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[1-(azetidin-3-yl)-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017293
methyl N-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxybenzimidazol-1-yl]ethyl]carbamate
CID 172734066
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 145329935
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[(3R)-oxolan-3-yl]methyl]benzimidazol-5-yl]methanone
CID 129231308
tert-butyl N-[(1R,4R,6S,7R)-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-6-(prop-2-enoylamino)-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 153429464
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
CID 168859498
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile (CID 129230788) is 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile is COc1cc(C(=O)N2C[C@H]3C[C@H](OCC#N)[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile?
The InChIKey is FCBUUWHXNWETAS-LRZQZFAJSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-34-25-20(33-28(34)21-11-17-4-3-8-32-27(17)35(21)14-16-5-6-16)10-18(12-22(25)38-2)29(37)36-15-19-13-23(39-9-7-30)26(36)24(19)31/h3-4,8,10-12,16,19,23-24,26H,5-6,9,13-15,31H2,1-2H3/t19-,23+,24-,26-/m1/s1.
What are the key properties of 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile?
2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile has a molecular weight of 525.61 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4R,6S,7R)-7-amino-2-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetonitrile is sourced from PubChem (CID 129230788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).