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

C28H30N4O2 — CID 1064216

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea (PubChem CID 1064216) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
• PubChem CID: 1064216
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C28H30N4O2/c33-27(31-16-7-2-8-17-31)25-19-24(30-28(34)29-23-11-3-1-4-12-23)13-14-26(25)32-18-15-21-9-5-6-10-22(21)20-32/h1,3-6,9-14,19H,2,7-8,15-18,20H2,(H2,29,30,34)
• InChIKey: IPOSZFBEENIELD-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.52
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-phenylurea?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea (CID 1064216) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea.

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

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?

The InChIKey is IPOSZFBEENIELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c33-27(31-16-7-2-8-17-31)25-19-24(30-28(34)29-23-11-3-1-4-12-23)13-14-26(25)32-18-15-21-9-5-6-10-22(21)20-32/h1,3-6,9-14,19H,2,7-8,15-18,20H2,(H2,29,30,34).

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea has a molecular weight of 454.57 g/mol, XLogP of 5.52, 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-phenylurea is sourced from PubChem (CID 1064216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).