[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

C29H33N5O2 — CID 145329831

About [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

[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 (PubChem CID 145329831) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 145329831
• Molecular Formula: C29H33N5O2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.26
• IUPAC Name: [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
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H](C)C3)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C29H33N5O2/c1-17-11-19-8-9-23(17)34(16-19)29(35)21-12-22-26(25(14-21)36-3)32(2)28(31-22)24-13-20-5-4-10-30-27(20)33(24)15-18-6-7-18/h4-5,10,12-14,17-19,23H,6-9,11,15-16H2,1-3H3/t17-,19?,23?/m0/s1
• InChIKey: TZHCPOMRMRYXPW-OYMFQORVSA-N
• XLogP: 5.27
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1cc(C(=O)N2CC3CCC2[C@@H](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]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is TZHCPOMRMRYXPW-OYMFQORVSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-17-11-19-8-9-23(17)34(16-19)29(35)21-12-22-26(25(14-21)36-3)32(2)28(31-22)24-13-20-5-4-10-30-27(20)33(24)15-18-6-7-18/h4-5,10,12-14,17-19,23H,6-9,11,15-16H2,1-3H3/t17-,19?,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]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone?

[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 has a molecular weight of 483.62 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-[(6S)-6-methyl-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 145329831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).