4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

C35H42N6O2 — CID 139836703

About 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide

4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (PubChem CID 139836703) has the molecular formula C35H42N6O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• PubChem CID: 139836703
• Molecular Formula: C35H42N6O2
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.34
• IUPAC Name: 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide
• SMILES: CN(C)CC(c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)N1CCCc2ccccc21
• InChI: InChI=1S/C35H42N6O2/c1-38(2)25-30(29-23-36-31-16-8-7-15-28(29)31)33(34(42)41-18-10-14-27-13-6-9-17-32(27)41)37-35(43)40-21-19-39(20-22-40)24-26-11-4-3-5-12-26/h3-9,11-13,15-17,23,30,33,36H,10,14,18-22,24-25H2,1-2H3,(H,37,43)/t30?,33-/m1/s1
• InChIKey: ICFXUUKGCQMNTL-FULUQAKVSA-N
• XLogP: 4.69
• TPSA: 74.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide (CID 139836703) is 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is CN(C)CC(c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)N1CCCc2ccccc21.

What is the InChIKey of 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

The InChIKey is ICFXUUKGCQMNTL-FULUQAKVSA-N. The full InChI is InChI=1S/C35H42N6O2/c1-38(2)25-30(29-23-36-31-16-8-7-15-28(29)31)33(34(42)41-18-10-14-27-13-6-9-17-32(27)41)37-35(43)40-21-19-39(20-22-40)24-26-11-4-3-5-12-26/h3-9,11-13,15-17,23,30,33,36H,10,14,18-22,24-25H2,1-2H3,(H,37,43)/t30?,33-/m1/s1.

What are the key properties of 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide?

4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide has a molecular weight of 578.76 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-(dimethylamino)-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 139836703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).