4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

C35H38Cl2N6O3 — CID 142243423

About 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 142243423) has the molecular formula C35H38Cl2N6O3 and a molecular weight of 661.63 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 142243423
• Molecular Formula: C35H38Cl2N6O3
• Molecular Weight: 661.63 g/mol
• Exact Mass: 660.24
• IUPAC Name: 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• SMILES: CNC[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@H](NC(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)[C@@H](C)c2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C35H38Cl2N6O3/c1-22(28-20-39-30-10-6-4-7-26(28)30)32(34(45)43-21-23(19-38-2)17-24-18-25(36)11-12-31(24)43)40-35(46)42-15-13-41(14-16-42)33(44)27-8-3-5-9-29(27)37/h3-12,18,20,22-23,32,38-39H,13-17,19,21H2,1-2H3,(H,40,46)/t22-,23+,32+/m0/s1
• InChIKey: GIAVCHCEGGFMPD-HWZYRGQPSA-N
• XLogP: 5.54
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 142243423) is 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is CNC[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@H](NC(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)[C@@H](C)c2c[nH]c3ccccc23)C1.

What is the InChIKey of 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The InChIKey is GIAVCHCEGGFMPD-HWZYRGQPSA-N. The full InChI is InChI=1S/C35H38Cl2N6O3/c1-22(28-20-39-30-10-6-4-7-26(28)30)32(34(45)43-21-23(19-38-2)17-24-18-25(36)11-12-31(24)43)40-35(46)42-15-13-41(14-16-42)33(44)27-8-3-5-9-29(27)37/h3-12,18,20,22-23,32,38-39H,13-17,19,21H2,1-2H3,(H,40,46)/t22-,23+,32+/m0/s1.

What are the key properties of 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 661.63 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorobenzoyl)-N-[(2R,3S)-1-[(3R)-6-chloro-3-(methylaminomethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 142243423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).