3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C21H32N4O5S — CID 140836041

About 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140836041) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• PubChem CID: 140836041
• Molecular Formula: C21H32N4O5S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• SMILES: C#CCN1C(=O)N(CC2C(C)NOC2C)C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC21
• InChI: InChI=1S/C21H32N4O5S/c1-5-10-24-18-7-6-15(31(28,29)23-21(4)8-9-21)11-16(18)19(26)25(20(24)27)12-17-13(2)22-30-14(17)3/h1,13-18,22-23H,6-12H2,2-4H3
• InChIKey: HBNMAHDFRJOVRL-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140836041) is 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

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

The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is C#CCN1C(=O)N(CC2C(C)NOC2C)C(=O)C2CC(S(=O)(=O)NC3(C)CC3)CCC21.

What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The InChIKey is HBNMAHDFRJOVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-5-10-24-18-7-6-15(31(28,29)23-21(4)8-9-21)11-16(18)19(26)25(20(24)27)12-17-13(2)22-30-14(17)3/h1,13-18,22-23H,6-12H2,2-4H3.

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

3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 452.58 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxo-1-prop-2-ynyl-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140836041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).