2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C22H23ClN4O4 — CID 135877359

IUPAC2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCN(C(=O)c4ccccc4Cl)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H23ClN4O4/c1-30-18-11-15-17(12-19(18)31-2)24-20(25-21(15)28)13-26-7-9-27(10-8-26)22(29)14-5-3-4-6-16(14)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
InChIKeyVQQHXMMKWZNODA-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.55
Rot. Bonds5

About 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135877359) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135877359
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCN(C(=O)c4ccccc4Cl)CC3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H23ClN4O4/c1-30-18-11-15-17(12-19(18)31-2)24-20(25-21(15)28)13-26-7-9-27(10-8-26)22(29)14-5-3-4-6-16(14)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
InChIKeyVQQHXMMKWZNODA-UHFFFAOYSA-N
XLogP2.55
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
N-cyclohexyl-4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 135938889
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one
CID 166224088
2-[[4-(6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135963619
4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135939282
6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136826347
6-chloro-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135783142
6,7-dimethoxy-2-[[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136703844

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135877359) is 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN3CCN(C(=O)c4ccccc4Cl)CC3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is VQQHXMMKWZNODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-30-18-11-15-17(12-19(18)31-2)24-20(25-21(15)28)13-26-7-9-27(10-8-26)22(29)14-5-3-4-6-16(14)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28).
What are the key properties of 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 442.90 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135877359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).