N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide

C29H32ClN5O4 — CID 122603742

IUPACN-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide
SMILESCC(C)OCC(=O)N1CCC(c2ccc3ncn(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C29H32ClN5O4/c1-19(2)39-17-28(37)34-10-8-21(9-11-34)22-6-7-26-24(13-22)29(38)35(18-32-26)16-27(36)33(3)15-20-4-5-23(14-31)25(30)12-20/h4-7,12-13,18-19,21H,8-11,15-17H2,1-3H3
InChIKeyPJMCCJYXMLDXBR-UHFFFAOYSA-N
MW550.06 g/mol
LogP3.71
Rot. Bonds8

About N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide

N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide (PubChem CID 122603742) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide
PubChem CID122603742
Molecular FormulaC29H32ClN5O4
Molecular Weight550.06 g/mol
Exact Mass549.21
IUPAC NameN-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide
SMILESCC(C)OCC(=O)N1CCC(c2ccc3ncn(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)c(=O)c3c2)CC1
InChIInChI=1S/C29H32ClN5O4/c1-19(2)39-17-28(37)34-10-8-21(9-11-34)22-6-7-26-24(13-22)29(38)35(18-32-26)16-27(36)33(3)15-20-4-5-23(14-31)25(30)12-20/h4-7,12-13,18-19,21H,8-11,15-17H2,1-3H3
InChIKeyPJMCCJYXMLDXBR-UHFFFAOYSA-N
XLogP3.71
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.06
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide
CID 122603797
2-[6-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 122603818
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-chloro-4-oxoquinazolin-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7587513
2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 27912189
N-[(3-chloro-4-cyanophenyl)methyl]-2-[6-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-methylacetamide
CID 155818420
N-[(3,4-dimethoxyphenyl)methyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 46584153
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 115593371
N-benzyl-N-(5-chloro-2-cyanophenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 86890740
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 55578791
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 30510117
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 122603823

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide?
The IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide (CID 122603742) is N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide.
What is the SMILES notation for N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide?
The canonical SMILES for N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide is CC(C)OCC(=O)N1CCC(c2ccc3ncn(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)c(=O)c3c2)CC1.
What is the InChIKey of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide?
The InChIKey is PJMCCJYXMLDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-19(2)39-17-28(37)34-10-8-21(9-11-34)22-6-7-26-24(13-22)29(38)35(18-32-26)16-27(36)33(3)15-20-4-5-23(14-31)25(30)12-20/h4-7,12-13,18-19,21H,8-11,15-17H2,1-3H3.
What are the key properties of N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide?
N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide has a molecular weight of 550.06 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[4-oxo-6-[1-(2-propan-2-yloxyacetyl)piperidin-4-yl]quinazolin-3-yl]acetamide is sourced from PubChem (CID 122603742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).