(5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one

C32H39N7O3 — CID 167416781

About (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one

(5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one (PubChem CID 167416781) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one
• PubChem CID: 167416781
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one
• SMILES: COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(N5C(=O)CC[C@@H]5C)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H39N7O3/c1-18-5-10-23(33)17-37(18)32(41)22-13-24-29(26(15-22)42-4)36(3)31(34-24)25-14-21-9-11-27(39-19(2)6-12-28(39)40)35-30(21)38(25)16-20-7-8-20/h9,11,13-15,18-20,23H,5-8,10,12,16-17,33H2,1-4H3/t18-,19-,23+/m0/s1
• InChIKey: QXHIHKBJYDTUMQ-SFYKDHMMSA-N
• XLogP: 4.48
• TPSA: 111.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one?

The IUPAC name of (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one (CID 167416781) is (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one.

What is the SMILES notation for (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one?

The canonical SMILES for (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one is COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4ccc(N5C(=O)CC[C@@H]5C)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one?

The InChIKey is QXHIHKBJYDTUMQ-SFYKDHMMSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-18-5-10-23(33)17-37(18)32(41)22-13-24-29(26(15-22)42-4)36(3)31(34-24)25-14-21-9-11-27(39-19(2)6-12-28(39)40)35-30(21)38(25)16-20-7-8-20/h9,11,13-15,18-20,23H,5-8,10,12,16-17,33H2,1-4H3/t18-,19-,23+/m0/s1.

What are the key properties of (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one?

(5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one has a molecular weight of 569.71 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-[5-[(2S,5R)-5-amino-2-methylpiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 167416781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).