(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone

C35H38N6O — CID 45197259

About (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone

(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone (PubChem CID 45197259) has the molecular formula C35H38N6O and a molecular weight of 558.73 g/mol. Its IUPAC name is (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone
• PubChem CID: 45197259
• Molecular Formula: C35H38N6O
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.31
• IUPAC Name: (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone
• SMILES: O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCCC2(CCCN(Cc3ccccc3)C2)C1
• InChI: InChI=1S/C35H38N6O/c42-33(40-19-7-17-35(24-40)16-6-18-39(23-35)22-25-8-2-1-3-9-25)30-21-37-41(32(30)27-13-14-27)34-36-20-28-15-12-26-10-4-5-11-29(26)31(28)38-34/h1-5,8-11,20-21,27H,6-7,12-19,22-24H2
• InChIKey: QAMKSYWIDIWJRT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone?

The IUPAC name of (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone (CID 45197259) is (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone.

What is the SMILES notation for (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone?

The canonical SMILES for (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCCC2(CCCN(Cc3ccccc3)C2)C1.

What is the InChIKey of (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone?

The InChIKey is QAMKSYWIDIWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O/c42-33(40-19-7-17-35(24-40)16-6-18-39(23-35)22-25-8-2-1-3-9-25)30-21-37-41(32(30)27-13-14-27)34-36-20-28-15-12-26-10-4-5-11-29(26)31(28)38-34/h1-5,8-11,20-21,27H,6-7,12-19,22-24H2.

What are the key properties of (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone?

(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone has a molecular weight of 558.73 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]methanone is sourced from PubChem (CID 45197259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).