2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one

C29H26N4O — CID 126298872

IUPAC2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1ccc2ccccc2c1
InChIInChI=1S/C29H26N4O/c34-29-26-14-6-7-15-27(26)31-28(22-10-2-1-3-11-22)33(29)30-20-25-13-8-18-32(25)24-17-16-21-9-4-5-12-23(21)19-24/h4-9,12-20,22H,1-3,10-11H2
InChIKeyUVQQXJCVZVNAFI-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.27
Rot. Bonds4

About 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one (PubChem CID 126298872) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one
PubChem CID126298872
Molecular FormulaC29H26N4O
Molecular Weight446.55 g/mol
Exact Mass446.21
IUPAC Name2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1ccc2ccccc2c1
InChIInChI=1S/C29H26N4O/c34-29-26-14-6-7-15-27(26)31-28(22-10-2-1-3-11-22)33(29)30-20-25-13-8-18-32(25)24-17-16-21-9-4-5-12-23(21)19-24/h4-9,12-20,22H,1-3,10-11H2
InChIKeyUVQQXJCVZVNAFI-UHFFFAOYSA-N
XLogP6.27
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126296490
6-bromo-3-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323913
2-cyclohexyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126292118
3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126285874
2-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126289240
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
2-cyclohexyl-3-[(2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126284648
2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile
CID 126303574
2-cyclohexyl-3-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126310744
[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126307849
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one (CID 126298872) is 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cccn1-c1ccc2ccccc2c1.
What is the InChIKey of 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
The InChIKey is UVQQXJCVZVNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O/c34-29-26-14-6-7-15-27(26)31-28(22-10-2-1-3-11-22)33(29)30-20-25-13-8-18-32(25)24-17-16-21-9-4-5-12-23(21)19-24/h4-9,12-20,22H,1-3,10-11H2.
What are the key properties of 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one has a molecular weight of 446.55 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).