1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea

C39H30Cl2N8O — CID 23388883

About 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea

1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 23388883) has the molecular formula C39H30Cl2N8O and a molecular weight of 697.63 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea
• PubChem CID: 23388883
• Molecular Formula: C39H30Cl2N8O
• Molecular Weight: 697.63 g/mol
• Exact Mass: 696.19
• IUPAC Name: 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea
• SMILES: CC(NC(=O)NC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12)c1cncn1C)c1cccc2ccccc12
• InChI: InChI=1S/C39H30Cl2N8O/c1-24(31-12-6-8-25-7-3-4-11-32(25)31)43-38(50)44-39(36-22-42-23-48(36)2,27-13-16-29(40)17-14-27)28-15-18-35-34(20-28)33(21-37-45-46-47-49(35)37)26-9-5-10-30(41)19-26/h3-24H,1-2H3,(H2,43,44,50)
• InChIKey: JNCXBNJYZGFDPT-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 102.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.63
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea?

The IUPAC name of 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea (CID 23388883) is 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea.

What is the SMILES notation for 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea?

The canonical SMILES for 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea is CC(NC(=O)NC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc1nnnn12)c1cncn1C)c1cccc2ccccc12.

What is the InChIKey of 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea?

The InChIKey is JNCXBNJYZGFDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Cl2N8O/c1-24(31-12-6-8-25-7-3-4-11-32(25)31)43-38(50)44-39(36-22-42-23-48(36)2,27-13-16-29(40)17-14-27)28-15-18-35-34(20-28)33(21-37-45-46-47-49(35)37)26-9-5-10-30(41)19-26/h3-24H,1-2H3,(H2,43,44,50).

What are the key properties of 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea?

1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 697.63 g/mol, XLogP of 8.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 23388883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).