(4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate

C22H20N4O4 — CID 135415436

IUPAC(4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
SMILESN#Cc1ccc(COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1
InChIInChI=1S/C22H20N4O4/c23-12-15-1-3-16(4-2-15)14-30-22(28)17-5-6-18-19(11-17)24-20(25-21(18)27)13-26-7-9-29-10-8-26/h1-6,11H,7-10,13-14H2,(H,24,25,27)
InChIKeyPNFTWGKPPWZICS-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.98
Rot. Bonds5

About (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate

(4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135415436) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135415436
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate
SMILESN#Cc1ccc(COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1
InChIInChI=1S/C22H20N4O4/c23-12-15-1-3-16(4-2-15)14-30-22(28)17-5-6-18-19(11-17)24-20(25-21(18)27)13-26-7-9-29-10-8-26/h1-6,11H,7-10,13-14H2,(H,24,25,27)
InChIKeyPNFTWGKPPWZICS-UHFFFAOYSA-N
XLogP1.98
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate (CID 135415436) is (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate is N#Cc1ccc(COC(=O)c2ccc3c(=O)[nH]c(CN4CCOCC4)nc3c2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is PNFTWGKPPWZICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c23-12-15-1-3-16(4-2-15)14-30-22(28)17-5-6-18-19(11-17)24-20(25-21(18)27)13-26-7-9-29-10-8-26/h1-6,11H,7-10,13-14H2,(H,24,25,27).
What are the key properties of (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate?
(4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(morpholin-4-ylmethyl)-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135415436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).