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

C29H31ClN4O2 — CID 1064229

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

1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea (PubChem CID 1064229) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
• PubChem CID: 1064229
• Molecular Formula: C29H31ClN4O2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.21
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)N3CCCCC3)c2)cc1Cl
• InChI: InChI=1S/C29H31ClN4O2/c1-20-9-10-24(18-26(20)30)32-29(36)31-23-11-12-27(25(17-23)28(35)33-14-5-2-6-15-33)34-16-13-21-7-3-4-8-22(21)19-34/h3-4,7-12,17-18H,2,5-6,13-16,19H2,1H3,(H2,31,32,36)
• InChIKey: BVEONXVHMOHXQV-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	6.48
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-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea (CID 1064229) is 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea.

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

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)N3CCCCC3)c2)cc1Cl.

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

The InChIKey is BVEONXVHMOHXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-20-9-10-24(18-26(20)30)32-29(36)31-23-11-12-27(25(17-23)28(35)33-14-5-2-6-15-33)34-16-13-21-7-3-4-8-22(21)19-34/h3-4,7-12,17-18H,2,5-6,13-16,19H2,1H3,(H2,31,32,36).

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

1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea has a molecular weight of 503.05 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).