N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C38H42ClN7O3 — CID 70120776

About N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 70120776) has the molecular formula C38H42ClN7O3 and a molecular weight of 680.25 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• PubChem CID: 70120776
• Molecular Formula: C38H42ClN7O3
• Molecular Weight: 680.25 g/mol
• Exact Mass: 679.30
• IUPAC Name: N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](CN2CCCC2)Cc2cc(Cl)ccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C38H42ClN7O3/c39-28-11-12-34-26(20-28)19-25(23-43-15-5-6-16-43)24-45(34)36(47)33(21-27-22-40-31-8-2-1-7-30(27)31)42-37(48)44-17-13-29(14-18-44)46-35-10-4-3-9-32(35)41-38(46)49/h1-4,7-12,20,22,25,29,33,40H,5-6,13-19,21,23-24H2,(H,41,49)(H,42,48)/t25-,33+/m0/s1
• InChIKey: FGQLPXQMLKPKSN-OGVWKLGRSA-N
• XLogP: 5.72
• TPSA: 109.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.25
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 70120776) is N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](CN2CCCC2)Cc2cc(Cl)ccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The InChIKey is FGQLPXQMLKPKSN-OGVWKLGRSA-N. The full InChI is InChI=1S/C38H42ClN7O3/c39-28-11-12-34-26(20-28)19-25(23-43-15-5-6-16-43)24-45(34)36(47)33(21-27-22-40-31-8-2-1-7-30(27)31)42-37(48)44-17-13-29(14-18-44)46-35-10-4-3-9-32(35)41-38(46)49/h1-4,7-12,20,22,25,29,33,40H,5-6,13-19,21,23-24H2,(H,41,49)(H,42,48)/t25-,33+/m0/s1.

What are the key properties of N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 680.25 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3S)-6-chloro-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 70120776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).