(2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide

C36H42N4O2 — CID 67272229

About (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide

(2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide (PubChem CID 67272229) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide
• PubChem CID: 67272229
• Molecular Formula: C36H42N4O2
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.33
• IUPAC Name: (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)NCc1ccc(CN(Cc2ncc(C)cc2C)C2CCCc3cccnc32)c(CO)c1)c1ccccc1
• InChI: InChI=1S/C36H42N4O2/c1-4-32(28-10-6-5-7-11-28)36(42)39-21-27-15-16-30(31(19-27)24-41)22-40(23-33-26(3)18-25(2)20-38-33)34-14-8-12-29-13-9-17-37-35(29)34/h5-7,9-11,13,15-20,32,34,41H,4,8,12,14,21-24H2,1-3H3,(H,39,42)
• InChIKey: APHHBKPPTVFIBU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide?

The IUPAC name of (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide (CID 67272229) is (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide.

What is the SMILES notation for (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide?

The canonical SMILES for (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide is CCC(C(=O)NCc1ccc(CN(Cc2ncc(C)cc2C)C2CCCc3cccnc32)c(CO)c1)c1ccccc1.

What is the InChIKey of (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide?

The InChIKey is APHHBKPPTVFIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-4-32(28-10-6-5-7-11-28)36(42)39-21-27-15-16-30(31(19-27)24-41)22-40(23-33-26(3)18-25(2)20-38-33)34-14-8-12-29-13-9-17-37-35(29)34/h5-7,9-11,13,15-20,32,34,41H,4,8,12,14,21-24H2,1-3H3,(H,39,42).

What are the key properties of (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide?

(2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide has a molecular weight of 562.76 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-[[(3,5-dimethyl-2-pyridinyl)methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3-(hydroxymethyl)phenyl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 67272229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).