[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C34H36N6O2 — CID 167259208

IUPAC[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4cccc(Nc5ccccn5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H36N6O2/c1-20-23-12-13-27(20)40(19-23)34(41)24-15-26-32(29(17-24)42-3)38(2)33(37-26)28-16-22-7-6-8-25(36-30-9-4-5-14-35-30)31(22)39(28)18-21-10-11-21/h4-9,14-17,20-21,23,27H,10-13,18-19H2,1-3H3,(H,35,36)/t20-,23?,27?/m1/s1
InChIKeyZYBJYFSDCRBQMQ-ZDCWCPCNSA-N
MW560.70 g/mol
LogP6.62
Rot. Bonds7

About [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167259208) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID167259208
Molecular FormulaC34H36N6O2
Molecular Weight560.70 g/mol
Exact Mass560.29
IUPAC Name[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4cccc(Nc5ccccn5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H36N6O2/c1-20-23-12-13-27(20)40(19-23)34(41)24-15-26-32(29(17-24)42-3)38(2)33(37-26)28-16-22-7-6-8-25(36-30-9-4-5-14-35-30)31(22)39(28)18-21-10-11-21/h4-9,14-17,20-21,23,27H,10-13,18-19H2,1-3H3,(H,35,36)/t20-,23?,27?/m1/s1
InChIKeyZYBJYFSDCRBQMQ-ZDCWCPCNSA-N
XLogP6.62
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 167259208) is [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4cccc(Nc5ccccn5)c4n3CC3CC3)n(C)c12.
What is the InChIKey of [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ZYBJYFSDCRBQMQ-ZDCWCPCNSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-20-23-12-13-27(20)40(19-23)34(41)24-15-26-32(29(17-24)42-3)38(2)33(37-26)28-16-22-7-6-8-25(36-30-9-4-5-14-35-30)31(22)39(28)18-21-10-11-21/h4-9,14-17,20-21,23,27H,10-13,18-19H2,1-3H3,(H,35,36)/t20-,23?,27?/m1/s1.
What are the key properties of [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 560.70 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 167259208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).