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

C28H23N5O2 — CID 135485615

IUPACN-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C#N)c2)cc1
InChIInChI=1S/C28H23N5O2/c1-3-13-33(18-22-7-12-26-25(15-22)28(35)32-19(2)31-26)24-10-8-23(9-11-24)27(34)30-17-21-6-4-5-20(14-21)16-29/h1,4-12,14-15H,13,17-18H2,2H3,(H,30,34)(H,31,32,35)
InChIKeySWZBDJQINXKZCI-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.67
Rot. Bonds7

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

N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 135485615) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
PubChem CID135485615
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC NameN-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C#N)c2)cc1
InChIInChI=1S/C28H23N5O2/c1-3-13-33(18-22-7-12-26-25(15-22)28(35)32-19(2)31-26)24-10-8-23(9-11-24)27(34)30-17-21-6-4-5-20(14-21)16-29/h1,4-12,14-15H,13,17-18H2,2H3,(H,30,34)(H,31,32,35)
InChIKeySWZBDJQINXKZCI-UHFFFAOYSA-N
XLogP3.67
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.67
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 N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 135485615) is N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc(C#N)c2)cc1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The InChIKey is SWZBDJQINXKZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2/c1-3-13-33(18-22-7-12-26-25(15-22)28(35)32-19(2)31-26)24-10-8-23(9-11-24)27(34)30-17-21-6-4-5-20(14-21)16-29/h1,4-12,14-15H,13,17-18H2,2H3,(H,30,34)(H,31,32,35).
What are the key properties of N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 461.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 135485615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).