2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C23H25ClN4O3 — CID 165414537

IUPAC2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)COc1cc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)ccc1Cl
InChIInChI=1S/C23H25ClN4O3/c1-15(2)14-31-20-13-16(7-8-18(20)24)22(30)27-9-11-28(12-10-27)23-25-19-6-4-3-5-17(19)21(29)26-23/h3-8,13,15,17H,9-12,14H2,1-2H3
InChIKeyJMBKGAOKSIKQBU-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414537) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414537
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)COc1cc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)ccc1Cl
InChIInChI=1S/C23H25ClN4O3/c1-15(2)14-31-20-13-16(7-8-18(20)24)22(30)27-9-11-28(12-10-27)23-25-19-6-4-3-5-17(19)21(29)26-23/h3-8,13,15,17H,9-12,14H2,1-2H3
InChIKeyJMBKGAOKSIKQBU-UHFFFAOYSA-N
XLogP3.21
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
CID 165414464
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-4aH-quinazolin-4-one
CID 78327053
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414537) is 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is CC(C)COc1cc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is JMBKGAOKSIKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-15(2)14-31-20-13-16(7-8-18(20)24)22(30)27-9-11-28(12-10-27)23-25-19-6-4-3-5-17(19)21(29)26-23/h3-8,13,15,17H,9-12,14H2,1-2H3.
What are the key properties of 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 440.93 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(2-methylpropoxy)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).