1-acetyl-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]piperidine-4-carboxamide

C31H38ClN5O3 — CID 70107047

About 1-acetyl-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]piperidine-4-carboxamide

1-acetyl-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]piperidine-4-carboxamide (PubChem CID 70107047) has the molecular formula C31H38ClN5O3 and a molecular weight of 564.13 g/mol. Its IUPAC name is 1-acetyl-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]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-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]piperidine-4-carboxamide
• PubChem CID: 70107047
• Molecular Formula: C31H38ClN5O3
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.27
• IUPAC Name: 1-acetyl-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]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](CN(C)C)Cc3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C31H38ClN5O3/c1-20(38)36-12-10-22(11-13-36)30(39)34-28(16-24-17-33-27-7-5-4-6-26(24)27)31(40)37-19-21(18-35(2)3)14-23-15-25(32)8-9-29(23)37/h4-9,15,17,21-22,28,33H,10-14,16,18-19H2,1-3H3,(H,34,39)/t21-,28+/m0/s1
• InChIKey: RRNSQCSYJFUUOS-RBTNQOKQSA-N
• XLogP: 3.87
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-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]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-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]piperidine-4-carboxamide (CID 70107047) is 1-acetyl-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]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-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]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-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]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](CN(C)C)Cc3cc(Cl)ccc32)CC1.

What is the InChIKey of 1-acetyl-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]piperidine-4-carboxamide?

The InChIKey is RRNSQCSYJFUUOS-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H38ClN5O3/c1-20(38)36-12-10-22(11-13-36)30(39)34-28(16-24-17-33-27-7-5-4-6-26(24)27)31(40)37-19-21(18-35(2)3)14-23-15-25(32)8-9-29(23)37/h4-9,15,17,21-22,28,33H,10-14,16,18-19H2,1-3H3,(H,34,39)/t21-,28+/m0/s1.

What are the key properties of 1-acetyl-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]piperidine-4-carboxamide?

1-acetyl-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]piperidine-4-carboxamide has a molecular weight of 564.13 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-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]piperidine-4-carboxamide is sourced from PubChem (CID 70107047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).