N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide

C26H29Cl2N5O3 — CID 122603807

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
SMILESCC(C)CC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C26H29Cl2N5O3/c1-17(2)11-25(35)32-9-7-31(8-10-32)19-4-6-23-20(13-19)26(36)33(16-30-23)15-24(34)29-14-18-3-5-21(27)22(28)12-18/h3-6,12-13,16-17H,7-11,14-15H2,1-2H3,(H,29,34)
InChIKeyBZBFFAFTUGYSTA-UHFFFAOYSA-N
MW530.46 g/mol
LogP3.71
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 122603807) has the molecular formula C26H29Cl2N5O3 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID122603807
Molecular FormulaC26H29Cl2N5O3
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
SMILESCC(C)CC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C26H29Cl2N5O3/c1-17(2)11-25(35)32-9-7-31(8-10-32)19-4-6-23-20(13-19)26(36)33(16-30-23)15-24(34)29-14-18-3-5-21(27)22(28)12-18/h3-6,12-13,16-17H,7-11,14-15H2,1-2H3,(H,29,34)
InChIKeyBZBFFAFTUGYSTA-UHFFFAOYSA-N
XLogP3.71
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
CID 122603636
2-[6-(4-cyclopentylsulfonylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 122603687
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[6-[4-(4-methyl-2-oxopentyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
CID 159112154
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-cyano-3-pyridinyl)methyl]acetamide
CID 122603765
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 122603669
methyl 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetate
CID 122603685
6-(4-acetylpiperazin-1-yl)-3-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]quinazolin-4-one
CID 172635975
2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 122603818
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 122603823
N-cyclopentyl-4-[3-[2-(3,4-dichloro-N-methylanilino)-2-oxoethyl]-4-oxoquinazolin-6-yl]piperazine-1-carboxamide
CID 122603736
2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 29133153
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8536635

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide (CID 122603807) is N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide is CC(C)CC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(Cl)c(Cl)c4)c(=O)c3c2)CC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is BZBFFAFTUGYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O3/c1-17(2)11-25(35)32-9-7-31(8-10-32)19-4-6-23-20(13-19)26(36)33(16-30-23)15-24(34)29-14-18-3-5-21(27)22(28)12-18/h3-6,12-13,16-17H,7-11,14-15H2,1-2H3,(H,29,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 530.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 122603807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).