N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide

C27H30Cl2N4O4 — CID 122603797

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(C3CCN(C(=O)C(C)(C)O)CC3)cc2c1=O
InChIInChI=1S/C27H30Cl2N4O4/c1-27(2,37)26(36)32-10-8-18(9-11-32)19-5-7-23-20(13-19)25(35)33(16-30-23)15-24(34)31(3)14-17-4-6-21(28)22(29)12-17/h4-7,12-13,16,18,37H,8-11,14-15H2,1-3H3
InChIKeyDHMQNFPGTVWBJU-UHFFFAOYSA-N
MW545.47 g/mol
LogP3.84
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide (PubChem CID 122603797) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide
PubChem CID122603797
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(C3CCN(C(=O)C(C)(C)O)CC3)cc2c1=O
InChIInChI=1S/C27H30Cl2N4O4/c1-27(2,37)26(36)32-10-8-18(9-11-32)19-5-7-23-20(13-19)25(35)33(16-30-23)15-24(34)31(3)14-17-4-6-21(28)22(29)12-17/h4-7,12-13,16,18,37H,8-11,14-15H2,1-3H3
InChIKeyDHMQNFPGTVWBJU-UHFFFAOYSA-N
XLogP3.84
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide (CID 122603797) is N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cnc2ccc(C3CCN(C(=O)C(C)(C)O)CC3)cc2c1=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide?
The InChIKey is DHMQNFPGTVWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-27(2,37)26(36)32-10-8-18(9-11-32)19-5-7-23-20(13-19)25(35)33(16-30-23)15-24(34)31(3)14-17-4-6-21(28)22(29)12-17/h4-7,12-13,16,18,37H,8-11,14-15H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[6-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide has a molecular weight of 545.47 g/mol, XLogP of 3.84, 6 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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-oxoquinazolin-3-yl]-N-methylacetamide is sourced from PubChem (CID 122603797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).