1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C36H40ClN5O4S — CID 70105827

About 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 70105827) has the molecular formula C36H40ClN5O4S and a molecular weight of 674.27 g/mol. Its IUPAC name is 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 70105827
• Molecular Formula: C36H40ClN5O4S
• Molecular Weight: 674.27 g/mol
• Exact Mass: 673.25
• IUPAC Name: 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: CC(=O)c1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)s1
• InChI: InChI=1S/C36H40ClN5O4S/c1-22(43)32-10-11-33(47-32)36(46)41-14-12-24(13-15-41)34(44)39-30(18-26-19-38-29-7-5-4-6-28(26)29)35(45)42-21-23(20-40(2)3)16-25-17-27(37)8-9-31(25)42/h4-11,17,19,23-24,30,38H,12-16,18,20-21H2,1-3H3,(H,39,44)/t23-,30-/m1/s1
• InChIKey: XKBYULLQHBRFOE-WVXBCFDCSA-N
• XLogP: 5.43
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.27
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 70105827) is 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(=O)c1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)s1.

What is the InChIKey of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is XKBYULLQHBRFOE-WVXBCFDCSA-N. The full InChI is InChI=1S/C36H40ClN5O4S/c1-22(43)32-10-11-33(47-32)36(46)41-14-12-24(13-15-41)34(44)39-30(18-26-19-38-29-7-5-4-6-28(26)29)35(45)42-21-23(20-40(2)3)16-25-17-27(37)8-9-31(25)42/h4-11,17,19,23-24,30,38H,12-16,18,20-21H2,1-3H3,(H,39,44)/t23-,30-/m1/s1.

What are the key properties of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 674.27 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 70105827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).