N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide

C33H39F3N6O4 — CID 142056003

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

N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (PubChem CID 142056003) has the molecular formula C33H39F3N6O4 and a molecular weight of 640.71 g/mol. Its IUPAC name is N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
• PubChem CID: 142056003
• Molecular Formula: C33H39F3N6O4
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.30
• IUPAC Name: N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
• SMILES: CC(=O)Nc1cccc2c1CC(CN(C)C)CN2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C33H39F3N6O4/c1-20(43)38-27-9-6-10-29-25(27)15-21(18-40(2)3)19-42(29)31(45)28(16-23-17-37-26-8-5-4-7-24(23)26)39-30(44)22-11-13-41(14-12-22)32(46)33(34,35)36/h4-10,17,21-22,28,37H,11-16,18-19H2,1-3H3,(H,38,43)(H,39,44)/t21?,28-/m1/s1
• InChIKey: UIDCJPSTKGNMTM-ZSTWXAJCSA-N
• XLogP: 3.72
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide (CID 142056003) is N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is CC(=O)Nc1cccc2c1CC(CN(C)C)CN2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)C(F)(F)F)CC1.

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

The InChIKey is UIDCJPSTKGNMTM-ZSTWXAJCSA-N. The full InChI is InChI=1S/C33H39F3N6O4/c1-20(43)38-27-9-6-10-29-25(27)15-21(18-40(2)3)19-42(29)31(45)28(16-23-17-37-26-8-5-4-7-24(23)26)39-30(44)22-11-13-41(14-12-22)32(46)33(34,35)36/h4-10,17,21-22,28,37H,11-16,18-19H2,1-3H3,(H,38,43)(H,39,44)/t21?,28-/m1/s1.

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

N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide has a molecular weight of 640.71 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[5-acetamido-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide is sourced from PubChem (CID 142056003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).