2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

C22H24N4O4 — CID 135899756

IUPAC2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-29-18-8-7-15(13-19(18)30-2)22(28)26-11-9-25(10-12-26)14-20-23-17-6-4-3-5-16(17)21(27)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,27)
InChIKeyWIOXKFFIIGQNMH-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.90
Rot. Bonds5

About 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135899756) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135899756
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC
InChIInChI=1S/C22H24N4O4/c1-29-18-8-7-15(13-19(18)30-2)22(28)26-11-9-25(10-12-26)14-20-23-17-6-4-3-5-16(17)21(27)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,27)
InChIKeyWIOXKFFIIGQNMH-UHFFFAOYSA-N
XLogP1.90
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135892404
2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135877359
2-[[4-[4-(dimethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891490
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619
2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135480830
2-[[4-(1H-indazole-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135891492
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17385004
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083
2-[2-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136513777
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135899756) is 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is COc1ccc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc1OC.
What is the InChIKey of 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is WIOXKFFIIGQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-18-8-7-15(13-19(18)30-2)22(28)26-11-9-25(10-12-26)14-20-23-17-6-4-3-5-16(17)21(27)24-20/h3-8,13H,9-12,14H2,1-2H3,(H,23,24,27).
What are the key properties of 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 408.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135899756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).