3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one

C26H30N4O4S — CID 55360286

IUPAC3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)n3C3CC3)CC2)c1
InChIInChI=1S/C26H30N4O4S/c1-18-7-8-19(2)23(17-18)35(33,34)29-15-13-28(14-16-29)25(31)12-11-24-27-22-6-4-3-5-21(22)26(32)30(24)20-9-10-20/h3-8,17,20H,9-16H2,1-2H3
InChIKeyPWCCIJRORITFAC-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.81
Rot. Bonds6

About 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one

3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one (PubChem CID 55360286) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
PubChem CID55360286
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)n3C3CC3)CC2)c1
InChIInChI=1S/C26H30N4O4S/c1-18-7-8-19(2)23(17-18)35(33,34)29-15-13-28(14-16-29)25(31)12-11-24-27-22-6-4-3-5-21(22)26(32)30(24)20-9-10-20/h3-8,17,20H,9-16H2,1-2H3
InChIKeyPWCCIJRORITFAC-UHFFFAOYSA-N
XLogP2.81
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one (CID 55360286) is 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)n3C3CC3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
The InChIKey is PWCCIJRORITFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-7-8-19(2)23(17-18)35(33,34)29-15-13-28(14-16-29)25(31)12-11-24-27-22-6-4-3-5-21(22)26(32)30(24)20-9-10-20/h3-8,17,20H,9-16H2,1-2H3.
What are the key properties of 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one?
3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one has a molecular weight of 494.62 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 55360286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).