1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

C24H38FN7O4S — CID 140835972

About 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide

1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (PubChem CID 140835972) has the molecular formula C24H38FN7O4S and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• PubChem CID: 140835972
• Molecular Formula: C24H38FN7O4S
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide
• SMILES: CN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(CC3CCCC(C#N)N3)C2=O)CN1
• InChI: InChI=1S/C24H38FN7O4S/c1-30-12-16(11-27-30)13-32-22(33)20-9-19(37(35,36)29-24(15-25)7-8-24)5-6-21(20)31(23(32)34)14-18-4-2-3-17(10-26)28-18/h16-21,27-29H,2-9,11-15H2,1H3
• InChIKey: SEGYVFXYDADYDL-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 137.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The IUPAC name of 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide (CID 140835972) is 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide.

What is the SMILES notation for 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The canonical SMILES for 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is CN1CC(CN2C(=O)C3CC(S(=O)(=O)NC4(CF)CC4)CCC3N(CC3CCCC(C#N)N3)C2=O)CN1.

What is the InChIKey of 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

The InChIKey is SEGYVFXYDADYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38FN7O4S/c1-30-12-16(11-27-30)13-32-22(33)20-9-19(37(35,36)29-24(15-25)7-8-24)5-6-21(20)31(23(32)34)14-18-4-2-3-17(10-26)28-18/h16-21,27-29H,2-9,11-15H2,1H3.

What are the key properties of 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide?

1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide has a molecular weight of 539.68 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-cyanopiperidin-2-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazolidin-4-yl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazoline-6-sulfonamide is sourced from PubChem (CID 140835972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).