[1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone

C48H45N9O3S — CID 160558121

About [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone

[1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone (PubChem CID 160558121) has the molecular formula C48H45N9O3S and a molecular weight of 828.02 g/mol. Its IUPAC name is [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone
• PubChem CID: 160558121
• Molecular Formula: C48H45N9O3S
• Molecular Weight: 828.02 g/mol
• Exact Mass: 827.34
• IUPAC Name: [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone
• SMILES: C=S(=O)(Cc1ccccc1)c1ncc2c(n1)-c1c(c(C(=O)c3ccccc3)nn1Cc1nc(NC3CCCCC3)nc3c1CCc1c(C(=O)c4ccccc4)nn(C)c1-3)CC2
• InChI: InChI=1S/C48H45N9O3S/c1-56-43-36(41(54-56)45(58)31-17-9-4-10-18-31)26-25-35-38(51-47(52-40(35)43)50-34-21-13-6-14-22-34)28-57-44-37(42(55-57)46(59)32-19-11-5-12-20-32)24-23-33-27-49-48(53-39(33)44)61(2,60)29-30-15-7-3-8-16-30/h3-5,7-12,15-20,27,34H,2,6,13-14,21-26,28-29H2,1H3,(H,50,51,52)
• InChIKey: QYYMGZLJVIQUAU-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 150.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.02
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?

The IUPAC name of [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone (CID 160558121) is [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone.

What is the SMILES notation for [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?

The canonical SMILES for [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone is C=S(=O)(Cc1ccccc1)c1ncc2c(n1)-c1c(c(C(=O)c3ccccc3)nn1Cc1nc(NC3CCCCC3)nc3c1CCc1c(C(=O)c4ccccc4)nn(C)c1-3)CC2.

What is the InChIKey of [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?

The InChIKey is QYYMGZLJVIQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45N9O3S/c1-56-43-36(41(54-56)45(58)31-17-9-4-10-18-31)26-25-35-38(51-47(52-40(35)43)50-34-21-13-6-14-22-34)28-57-44-37(42(55-57)46(59)32-19-11-5-12-20-32)24-23-33-27-49-48(53-39(33)44)61(2,60)29-30-15-7-3-8-16-30/h3-5,7-12,15-20,27,34H,2,6,13-14,21-26,28-29H2,1H3,(H,50,51,52).

What are the key properties of [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone?

[1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone has a molecular weight of 828.02 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-benzoyl-8-(cyclohexylamino)-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-6-yl]methyl]-8-(benzyl-methylidene-oxo-λ6-sulfanyl)-4,5-dihydropyrazolo[4,5-h]quinazolin-3-yl]-phenylmethanone is sourced from PubChem (CID 160558121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).