methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate

C25H18N4O3 — CID 78322440

IUPACmethyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H18N4O3/c1-32-25(31)27-19-5-4-6-20(15-19)29-23(14-13-17-9-11-18(16-26)12-10-17)28-22-8-3-2-7-21(22)24(29)30/h2-15H,1H3,(H,27,31)/b14-13+
InChIKeyJLYVIUGYPFMZGE-BUHFOSPRSA-N
MW422.44 g/mol
LogP4.61
Rot. Bonds4

About methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate

methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate (PubChem CID 78322440) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate
PubChem CID78322440
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Namemethyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H18N4O3/c1-32-25(31)27-19-5-4-6-20(15-19)29-23(14-13-17-9-11-18(16-26)12-10-17)28-22-8-3-2-7-21(22)24(29)30/h2-15H,1H3,(H,27,31)/b14-13+
InChIKeyJLYVIUGYPFMZGE-BUHFOSPRSA-N
XLogP4.61
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate with MolForge

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Related Compounds

N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]methanesulfonamide
CID 78322438
4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid
CID 155533816
N-[3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-3-hydroxypropanamide
CID 78322441
3-[2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzamide
CID 118858186
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
ethyl N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]carbamate
CID 124926423
4-[(E)-2-[4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethenyl]benzonitrile
CID 118860759
3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 155526108
[3-[2-[(Z)-2-(4-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-methoxy-oxoazanium
CID 53239597
2-[2-(2-hydroxyphenyl)ethenyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 632826
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate (CID 78322440) is methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate is COC(=O)Nc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate?
The InChIKey is JLYVIUGYPFMZGE-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-32-25(31)27-19-5-4-6-20(15-19)29-23(14-13-17-9-11-18(16-26)12-10-17)28-22-8-3-2-7-21(22)24(29)30/h2-15H,1H3,(H,27,31)/b14-13+.
What are the key properties of methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate?
methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate has a molecular weight of 422.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate is sourced from PubChem (CID 78322440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).