[2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

C32H39N5O3 — CID 134482149

About [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone

[2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (PubChem CID 134482149) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
• PubChem CID: 134482149
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC[C@@H](C)C2)cc2nc(-c3cc4ccc(C5CCOCC5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H39N5O3/c1-20-5-4-12-36(18-20)32(38)24-15-26-29(28(17-24)39-3)35(2)31(34-26)27-16-23-8-9-25(22-10-13-40-14-11-22)33-30(23)37(27)19-21-6-7-21/h8-9,15-17,20-22H,4-7,10-14,18-19H2,1-3H3/t20-/m1/s1
• InChIKey: VLUBQNQIAPGHIM-HXUWFJFHSA-N
• XLogP: 5.77
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone (CID 134482149) is [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@@H](C)C2)cc2nc(-c3cc4ccc(C5CCOCC5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?

The InChIKey is VLUBQNQIAPGHIM-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-20-5-4-12-36(18-20)32(38)24-15-26-29(28(17-24)39-3)35(2)31(34-26)27-16-23-8-9-25(22-10-13-40-14-11-22)33-30(23)37(27)19-21-6-7-21/h8-9,15-17,20-22H,4-7,10-14,18-19H2,1-3H3/t20-/m1/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone has a molecular weight of 541.70 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(oxan-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 134482149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).