[2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone

C35H38N6O3 — CID 167258073

About [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone

[2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 167258073) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone
• PubChem CID: 167258073
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CC(C2)[C@@H](C)C3)cc2nc(-c3cc4ccc(-c5ccc(CO)nc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H38N6O3/c1-20-10-22-11-26(20)18-40(16-22)35(43)25-12-29-32(31(14-25)44-3)39(2)34(38-29)30-13-23-7-9-28(24-6-8-27(19-42)36-15-24)37-33(23)41(30)17-21-4-5-21/h6-9,12-15,20-22,26,42H,4-5,10-11,16-19H2,1-3H3/t20-,22?,26?/m0/s1
• InChIKey: UIJXPSWUPIFUAX-NBPOQWHHSA-N
• XLogP: 5.68
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone (CID 167258073) is [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone is COc1cc(C(=O)N2CC3CC(C2)[C@@H](C)C3)cc2nc(-c3cc4ccc(-c5ccc(CO)nc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

The InChIKey is UIJXPSWUPIFUAX-NBPOQWHHSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-20-10-22-11-26(20)18-40(16-22)35(43)25-12-29-32(31(14-25)44-3)39(2)34(38-29)30-13-23-7-9-28(24-6-8-27(19-42)36-15-24)37-33(23)41(30)17-21-4-5-21/h6-9,12-15,20-22,26,42H,4-5,10-11,16-19H2,1-3H3/t20-,22?,26?/m0/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 590.73 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-[6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(6S)-6-methyl-3-azabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 167258073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).