N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C29H30ClN3O3 — CID 15989357

IUPACN-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
SMILESCc1ccc(C)c(Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
InChIInChI=1S/C29H30ClN3O3/c1-20-14-15-21(2)23(17-20)19-33-26-12-6-4-10-24(26)28(35)32(29(33)36)16-8-7-13-27(34)31-18-22-9-3-5-11-25(22)30/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,31,34)
InChIKeyXZJPAEYOEUYLEZ-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.97
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 15989357) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
PubChem CID15989357
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC NameN-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide
SMILESCc1ccc(C)c(Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
InChIInChI=1S/C29H30ClN3O3/c1-20-14-15-21(2)23(17-20)19-33-26-12-6-4-10-24(26)28(35)32(29(33)36)16-8-7-13-27(34)31-18-22-9-3-5-11-25(22)30/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,31,34)
InChIKeyXZJPAEYOEUYLEZ-UHFFFAOYSA-N
XLogP4.97
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 15989357) is N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is Cc1ccc(C)c(Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
The InChIKey is XZJPAEYOEUYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-20-14-15-21(2)23(17-20)19-33-26-12-6-4-10-24(26)28(35)32(29(33)36)16-8-7-13-27(34)31-18-22-9-3-5-11-25(22)30/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,31,34).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide?
N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 504.03 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-[1-[(2,5-dimethylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 15989357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).