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

C37H43N5O4 — CID 70237067

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

1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 70237067) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 70237067
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: COc1ccc2c(c1)C[C@@H](CN(C)C)CN2C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)c2ccccc2)CC1
• InChI: InChI=1S/C37H43N5O4/c1-40(2)23-25-19-28-20-30(46-3)13-14-34(28)42(24-25)37(45)33(21-29-22-38-32-12-8-7-11-31(29)32)39-35(43)26-15-17-41(18-16-26)36(44)27-9-5-4-6-10-27/h4-14,20,22,25-26,33,38H,15-19,21,23-24H2,1-3H3,(H,39,43)/t25-,33?/m0/s1
• InChIKey: XXFSIUAUUPBJLI-CPMFFWQLSA-N
• XLogP: 4.52
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 70237067) is 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-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-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is COc1ccc2c(c1)C[C@@H](CN(C)C)CN2C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)c2ccccc2)CC1.

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

The InChIKey is XXFSIUAUUPBJLI-CPMFFWQLSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-40(2)23-25-19-28-20-30(46-3)13-14-34(28)42(24-25)37(45)33(21-29-22-38-32-12-8-7-11-31(29)32)39-35(43)26-15-17-41(18-16-26)36(44)27-9-5-4-6-10-27/h4-14,20,22,25-26,33,38H,15-19,21,23-24H2,1-3H3,(H,39,43)/t25-,33?/m0/s1.

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

1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyl-N-[1-[(3S)-3-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 70237067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).