3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C22H34N4O5S — CID 140835533

About 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835533) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• PubChem CID: 140835533
• Molecular Formula: C22H34N4O5S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.22
• IUPAC Name: 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• SMILES: COC1CCCC(CN2C(=O)N(CC#N)C(=O)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)C1
• InChI: InChI=1S/C22H34N4O5S/c1-22(8-9-22)24-32(29,30)17-6-7-19-18(13-17)20(27)25(11-10-23)21(28)26(19)14-15-4-3-5-16(12-15)31-2/h15-19,24H,3-9,11-14H2,1-2H3
• InChIKey: RVFFGOMCHWMLJV-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The IUPAC name of 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835533) is 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

What is the SMILES notation for 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The canonical SMILES for 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is COC1CCCC(CN2C(=O)N(CC#N)C(=O)C3CC(S(=O)(=O)NC4(C)CC4)CCC32)C1.

What is the InChIKey of 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The InChIKey is RVFFGOMCHWMLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-22(8-9-22)24-32(29,30)17-6-7-19-18(13-17)20(27)25(11-10-23)21(28)26(19)14-15-4-3-5-16(12-15)31-2/h15-19,24H,3-9,11-14H2,1-2H3.

What are the key properties of 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 466.60 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyanomethyl)-1-[(3-methoxycyclohexyl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).