1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide

C26H34N4O5S — CID 169187451

About 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 169187451) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 169187451
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: C=C(C)C(=O)N1CCC(n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)C(C)C1
• InChI: InChI=1S/C26H34N4O5S/c1-16(2)23(31)28-12-9-21(17(3)14-28)30-24(32)20-13-19(36(34,35)27-26(4)10-11-26)7-8-22(20)29(25(30)33)15-18-5-6-18/h7-8,13,17-18,21,27H,1,5-6,9-12,14-15H2,2-4H3
• InChIKey: UAUGUZUCGJEHJI-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 110.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide?

The IUPAC name of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide (CID 169187451) is 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide.

What is the SMILES notation for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide?

The canonical SMILES for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide is C=C(C)C(=O)N1CCC(n2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)C(C)C1.

What is the InChIKey of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide?

The InChIKey is UAUGUZUCGJEHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-16(2)23(31)28-12-9-21(17(3)14-28)30-24(32)20-13-19(36(34,35)27-26(4)10-11-26)7-8-22(20)29(25(30)33)15-18-5-6-18/h7-8,13,17-18,21,27H,1,5-6,9-12,14-15H2,2-4H3.

What are the key properties of 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide?

1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 514.65 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 169187451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).