4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

C34H39ClN6O2 — CID 20712063

About 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 20712063) has the molecular formula C34H39ClN6O2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 20712063
• Molecular Formula: C34H39ClN6O2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.28
• IUPAC Name: 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• SMILES: CN(C)C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccccc2Cl)CC1)C(=O)N1CCCc2ccccc21
• InChI: InChI=1S/C34H39ClN6O2/c1-38(2)23-27(26-22-36-29-14-6-4-12-25(26)29)32(33(42)41-17-9-11-24-10-3-7-15-30(24)41)37-34(43)40-20-18-39(19-21-40)31-16-8-5-13-28(31)35/h3-8,10,12-16,22,27,32,36H,9,11,17-21,23H2,1-2H3,(H,37,43)/t27-,32+/m0/s1
• InChIKey: ZEMAUDGQVBSOTK-QVWWMRLHSA-N
• XLogP: 5.35
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 20712063) is 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is CN(C)C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccccc2Cl)CC1)C(=O)N1CCCc2ccccc21.

What is the InChIKey of 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The InChIKey is ZEMAUDGQVBSOTK-QVWWMRLHSA-N. The full InChI is InChI=1S/C34H39ClN6O2/c1-38(2)23-27(26-22-36-29-14-6-4-12-25(26)29)32(33(42)41-17-9-11-24-10-3-7-15-30(24)41)37-34(43)40-20-18-39(19-21-40)31-16-8-5-13-28(31)35/h3-8,10,12-16,22,27,32,36H,9,11,17-21,23H2,1-2H3,(H,37,43)/t27-,32+/m0/s1.

What are the key properties of 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 599.18 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-N-[(2R,3R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 20712063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).