[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol

C33H34ClN9O — CID 58799363

About [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol

[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol (PubChem CID 58799363) has the molecular formula C33H34ClN9O and a molecular weight of 608.15 g/mol. Its IUPAC name is [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol.

Molecular Properties

• Compound Name: [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol
• PubChem CID: 58799363
• Molecular Formula: C33H34ClN9O
• Molecular Weight: 608.15 g/mol
• Exact Mass: 607.26
• IUPAC Name: [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol
• SMILES: Cn1cncc1C(O)(c1ccc(CNCCCN2CCCC2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12
• InChI: InChI=1S/C33H34ClN9O/c1-41-22-36-21-30(41)33(44,25-10-8-23(9-11-25)20-35-14-5-17-42-15-2-3-16-42)26-12-13-29-28(19-26)31(24-6-4-7-27(34)18-24)37-32-38-39-40-43(29)32/h4,6-13,18-19,21-22,35,44H,2-3,5,14-17,20H2,1H3
• InChIKey: DKBQPSKECCSAKY-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 109.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.15
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol?

The IUPAC name of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol (CID 58799363) is [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol.

What is the SMILES notation for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol?

The canonical SMILES for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol is Cn1cncc1C(O)(c1ccc(CNCCCN2CCCC2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12.

What is the InChIKey of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol?

The InChIKey is DKBQPSKECCSAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN9O/c1-41-22-36-21-30(41)33(44,25-10-8-23(9-11-25)20-35-14-5-17-42-15-2-3-16-42)26-12-13-29-28(19-26)31(24-6-4-7-27(34)18-24)37-32-38-39-40-43(29)32/h4,6-13,18-19,21-22,35,44H,2-3,5,14-17,20H2,1H3.

What are the key properties of [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol?

[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol has a molecular weight of 608.15 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenyl]methanol is sourced from PubChem (CID 58799363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).