4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide

C29H26N4O3 — CID 135674986

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(C(C)=O)c2ccccc2)cc1
InChIInChI=1S/C29H26N4O3/c1-4-16-33(18-21-10-15-26-25(17-21)29(36)31-20(3)30-26)24-13-11-23(12-14-24)28(35)32-27(19(2)34)22-8-6-5-7-9-22/h1,5-15,17,27H,16,18H2,2-3H3,(H,32,35)(H,30,31,36)
InChIKeyYTKCDNFDBFGUMT-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.93
Rot. Bonds8

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide (PubChem CID 135674986) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
PubChem CID135674986
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(C(C)=O)c2ccccc2)cc1
InChIInChI=1S/C29H26N4O3/c1-4-16-33(18-21-10-15-26-25(17-21)29(36)31-20(3)30-26)24-13-11-23(12-14-24)28(35)32-27(19(2)34)22-8-6-5-7-9-22/h1,5-15,17,27H,16,18H2,2-3H3,(H,32,35)(H,30,31,36)
InChIKeyYTKCDNFDBFGUMT-UHFFFAOYSA-N
XLogP3.93
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide (CID 135674986) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(C(C)=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide?
The InChIKey is YTKCDNFDBFGUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-4-16-33(18-21-10-15-26-25(17-21)29(36)31-20(3)30-26)24-13-11-23(12-14-24)28(35)32-27(19(2)34)22-8-6-5-7-9-22/h1,5-15,17,27H,16,18H2,2-3H3,(H,32,35)(H,30,31,36).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide is sourced from PubChem (CID 135674986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).