N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide

C37H42ClN5O3 — CID 70107074

About N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide

N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide (PubChem CID 70107074) has the molecular formula C37H42ClN5O3 and a molecular weight of 640.23 g/mol. Its IUPAC name is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
• PubChem CID: 70107074
• Molecular Formula: C37H42ClN5O3
• Molecular Weight: 640.23 g/mol
• Exact Mass: 639.30
• IUPAC Name: N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1
• InChI: InChI=1S/C37H42ClN5O3/c1-24-8-10-27(11-9-24)36(45)42-16-14-26(15-17-42)35(44)40-33(20-29-21-39-32-7-5-4-6-31(29)32)37(46)43-23-25(22-41(2)3)18-28-19-30(38)12-13-34(28)43/h4-13,19,21,25-26,33,39H,14-18,20,22-23H2,1-3H3,(H,40,44)/t25-,33+/m0/s1
• InChIKey: ZJXNLZXCNFNAEE-OGVWKLGRSA-N
• XLogP: 5.48
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.23
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide (CID 70107074) is N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide is Cc1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1.

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

The InChIKey is ZJXNLZXCNFNAEE-OGVWKLGRSA-N. The full InChI is InChI=1S/C37H42ClN5O3/c1-24-8-10-27(11-9-24)36(45)42-16-14-26(15-17-42)35(44)40-33(20-29-21-39-32-7-5-4-6-31(29)32)37(46)43-23-25(22-41(2)3)18-28-19-30(38)12-13-34(28)43/h4-13,19,21,25-26,33,39H,14-18,20,22-23H2,1-3H3,(H,40,44)/t25-,33+/m0/s1.

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

N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide has a molecular weight of 640.23 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(4-methylbenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 70107074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).