N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide

C40H45ClN6O3 — CID 10312578

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

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide (PubChem CID 10312578) has the molecular formula C40H45ClN6O3 and a molecular weight of 693.29 g/mol. Its IUPAC name is N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide
• PubChem CID: 10312578
• Molecular Formula: C40H45ClN6O3
• Molecular Weight: 693.29 g/mol
• Exact Mass: 692.32
• IUPAC Name: N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide
• SMILES: CC(c1c[nH]c2ccccc12)C(NC(=O)C1CCN(C(=O)c2cc3ccccc3n2C)CC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21
• InChI: InChI=1S/C40H45ClN6O3/c1-25(32-22-42-33-11-7-6-10-31(32)33)37(40(50)47-24-26(23-44(2)3)19-29-20-30(41)13-14-35(29)47)43-38(48)27-15-17-46(18-16-27)39(49)36-21-28-9-5-8-12-34(28)45(36)4/h5-14,20-22,25-27,37,42H,15-19,23-24H2,1-4H3,(H,43,48)/t25?,26-,37?/m1/s1
• InChIKey: YSBMURNOIZSYKV-YMRNDZITSA-N
• XLogP: 6.22
• TPSA: 93.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.29
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide (CID 10312578) is N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide is CC(c1c[nH]c2ccccc12)C(NC(=O)C1CCN(C(=O)c2cc3ccccc3n2C)CC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21.

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

The InChIKey is YSBMURNOIZSYKV-YMRNDZITSA-N. The full InChI is InChI=1S/C40H45ClN6O3/c1-25(32-22-42-33-11-7-6-10-31(32)33)37(40(50)47-24-26(23-44(2)3)19-29-20-30(41)13-14-35(29)47)43-38(48)27-15-17-46(18-16-27)39(49)36-21-28-9-5-8-12-34(28)45(36)4/h5-14,20-22,25-27,37,42H,15-19,23-24H2,1-4H3,(H,43,48)/t25?,26-,37?/m1/s1.

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

N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 693.29 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-1-(1-methylindole-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 10312578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).