5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one

C36H35N5O4 — CID 167257552

IUPAC5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc6c(c5)COC6=O)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H35N5O4/c1-19-23-8-11-29(19)41(17-23)35(42)24-13-28-32(31(15-24)44-3)39(2)34(38-28)30-14-22-7-10-27(37-33(22)40(30)16-20-4-5-20)21-6-9-26-25(12-21)18-45-36(26)43/h6-7,9-10,12-15,19-20,23,29H,4-5,8,11,16-18H2,1-3H3/t19-,23?,29?/m1/s1
InChIKeyIMJRXPJMIBUAJT-LNJFCYROSA-N
MW601.71 g/mol
LogP6.22
Rot. Bonds6

About 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one

5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one (PubChem CID 167257552) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one
PubChem CID167257552
Molecular FormulaC36H35N5O4
Molecular Weight601.71 g/mol
Exact Mass601.27
IUPAC Name5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc6c(c5)COC6=O)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H35N5O4/c1-19-23-8-11-29(19)41(17-23)35(42)24-13-28-32(31(15-24)44-3)39(2)34(38-28)30-14-22-7-10-27(37-33(22)40(30)16-20-4-5-20)21-6-9-26-25(12-21)18-45-36(26)43/h6-7,9-10,12-15,19-20,23,29H,4-5,8,11,16-18H2,1-3H3/t19-,23?,29?/m1/s1
InChIKeyIMJRXPJMIBUAJT-LNJFCYROSA-N
XLogP6.22
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[5-(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]-3H-2-benzofuran-1-one
CID 167257852
[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
4-[4-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]azetidin-2-one
CID 167258536
[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
6-[2-[5-(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]-3,4-dihydro-2H-isoquinolin-1-one
CID 167256897
N-[3-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]-2-methylprop-2-enamide
CID 167257088
6-[2-[5-(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]-4H-1,4-benzoxazin-3-one
CID 167257247
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-quinoxalin-6-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493363
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493857
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-hydroxy-4-methylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494335
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-ethyl-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494053
1-[6-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-3-pyridinyl]-3-hydroxypyrrolidin-2-one
CID 167258565

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one (CID 167257552) is 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4ccc(-c5ccc6c(c5)COC6=O)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one?
The InChIKey is IMJRXPJMIBUAJT-LNJFCYROSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-19-23-8-11-29(19)41(17-23)35(42)24-13-28-32(31(15-24)44-3)39(2)34(38-28)30-14-22-7-10-27(37-33(22)40(30)16-20-4-5-20)21-6-9-26-25(12-21)18-45-36(26)43/h6-7,9-10,12-15,19-20,23,29H,4-5,8,11,16-18H2,1-3H3/t19-,23?,29?/m1/s1.
What are the key properties of 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one?
5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one has a molecular weight of 601.71 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclopropylmethyl)-2-[7-methoxy-1-methyl-5-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 167257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).