[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

C29H34N6O2 — CID 166764246

About [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

[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 (PubChem CID 166764246) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 166764246
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: [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
• SMILES: COc1cc(C(=O)N2C[C@@H]3CC2[C@@H](N(C)C)C3)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C29H34N6O2/c1-32(2)22-10-18-11-23(22)35(16-18)29(36)20-12-21-26(25(14-20)37-4)33(3)28(31-21)24-13-19-6-5-9-30-27(19)34(24)15-17-7-8-17/h5-6,9,12-14,17-18,22-23H,7-8,10-11,15-16H2,1-4H3/t18-,22-,23?/m0/s1
• InChIKey: IQNAKJJWEIYHEG-OFSKKJKASA-N
• XLogP: 4.17
• TPSA: 68.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1cc(C(=O)N2C[C@@H]3CC2[C@@H](N(C)C)C3)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.

What is the InChIKey of [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?

The InChIKey is IQNAKJJWEIYHEG-OFSKKJKASA-N. The full InChI is InChI=1S/C29H34N6O2/c1-32(2)22-10-18-11-23(22)35(16-18)29(36)20-12-21-26(25(14-20)37-4)33(3)28(31-21)24-13-19-6-5-9-30-27(19)34(24)15-17-7-8-17/h5-6,9,12-14,17-18,22-23H,7-8,10-11,15-16H2,1-4H3/t18-,22-,23?/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 498.63 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 166764246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).