3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid

C28H24N4O4 — CID 135475312

IUPAC3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H24N4O4/c1-3-13-32(17-20-7-12-25-24(15-20)27(34)31-18(2)30-25)23-10-8-21(9-11-23)26(33)29-16-19-5-4-6-22(14-19)28(35)36/h1,4-12,14-15H,13,16-17H2,2H3,(H,29,33)(H,35,36)(H,30,31,34)
InChIKeyIWTLSNQWFCQMPR-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.50
Rot. Bonds8

About 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid

3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid (PubChem CID 135475312) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid
PubChem CID135475312
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H24N4O4/c1-3-13-32(17-20-7-12-25-24(15-20)27(34)31-18(2)30-25)23-10-8-21(9-11-23)26(33)29-16-19-5-4-6-22(14-19)28(35)36/h1,4-12,14-15H,13,16-17H2,2H3,(H,29,33)(H,35,36)(H,30,31,34)
InChIKeyIWTLSNQWFCQMPR-UHFFFAOYSA-N
XLogP3.50
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
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 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid (CID 135475312) is 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid?
The InChIKey is IWTLSNQWFCQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-3-13-32(17-20-7-12-25-24(15-20)27(34)31-18(2)30-25)23-10-8-21(9-11-23)26(33)29-16-19-5-4-6-22(14-19)28(35)36/h1,4-12,14-15H,13,16-17H2,2H3,(H,29,33)(H,35,36)(H,30,31,34).
What are the key properties of 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid?
3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 135475312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).