1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea

C30H34N4O2 — CID 1064221

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 1064221) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea
• PubChem CID: 1064221
• Molecular Formula: C30H34N4O2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.27
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea
• SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C30H34N4O2/c1-21-9-8-10-22(2)28(21)32-30(36)31-25-13-14-27(26(19-25)29(35)33-16-6-3-7-17-33)34-18-15-23-11-4-5-12-24(23)20-34/h4-5,8-14,19H,3,6-7,15-18,20H2,1-2H3,(H2,31,32,36)
• InChIKey: DNGCHBCSLNAFJA-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea (CID 1064221) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea.

What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea?

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1.

What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea?

The InChIKey is DNGCHBCSLNAFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-21-9-8-10-22(2)28(21)32-30(36)31-25-13-14-27(26(19-25)29(35)33-16-6-3-7-17-33)34-18-15-23-11-4-5-12-24(23)20-34/h4-5,8-14,19H,3,6-7,15-18,20H2,1-2H3,(H2,31,32,36).

What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea?

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 482.63 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 1064221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).