6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one

C37H40N6O3 — CID 174030064

About 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 174030064) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 174030064
• Molecular Formula: C37H40N6O3
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.32
• IUPAC Name: 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one
• SMILES: COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(-c5ccc6c(c5)CCC(=O)N6)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C37H40N6O3/c1-41-35-30(16-27(18-32(35)46-2)37(45)42-14-4-5-23(19-38)20-42)40-36(41)31-17-26-6-3-7-28(34(26)43(31)21-22-8-9-22)24-10-12-29-25(15-24)11-13-33(44)39-29/h3,6-7,10,12,15-18,22-23H,4-5,8-9,11,13-14,19-21,38H2,1-2H3,(H,39,44)/t23-/m0/s1
• InChIKey: VKOBVENMAVSJMP-QHCPKHFHSA-N
• XLogP: 5.98
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one (CID 174030064) is 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one is COc1cc(C(=O)N2CCC[C@@H](CN)C2)cc2nc(-c3cc4cccc(-c5ccc6c(c5)CCC(=O)N6)c4n3CC3CC3)n(C)c12.

What is the InChIKey of 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is VKOBVENMAVSJMP-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-41-35-30(16-27(18-32(35)46-2)37(45)42-14-4-5-23(19-38)20-42)40-36(41)31-17-26-6-3-7-28(34(26)43(31)21-22-8-9-22)24-10-12-29-25(15-24)11-13-33(44)39-29/h3,6-7,10,12,15-18,22-23H,4-5,8-9,11,13-14,19-21,38H2,1-2H3,(H,39,44)/t23-/m0/s1.

What are the key properties of 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one?

6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 616.77 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 174030064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).