2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

C28H29N5O4 — CID 126293890

IUPAC2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C28H29N5O4/c1-18-15-21(19(2)31(18)25-14-13-22(33(35)36)16-26(25)37-3)17-29-32-27(20-9-5-4-6-10-20)30-24-12-8-7-11-23(24)28(32)34/h7-8,11-17,20H,4-6,9-10H2,1-3H3
InChIKeyYPHVMEKPZYQESM-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.65
Rot. Bonds6

About 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one

2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126293890) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126293890
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C
InChIInChI=1S/C28H29N5O4/c1-18-15-21(19(2)31(18)25-14-13-22(33(35)36)16-26(25)37-3)17-29-32-27(20-9-5-4-6-10-20)30-24-12-8-7-11-23(24)28(32)34/h7-8,11-17,20H,4-6,9-10H2,1-3H3
InChIKeyYPHVMEKPZYQESM-UHFFFAOYSA-N
XLogP5.65
TPSA104.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-1-benzofuran-2-yl)-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126299177
3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306502
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
3-[[5-bromo-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307932
3-[(5-bromo-2-methoxy-3-nitrophenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126294957
3-[[5-chloro-3-methoxy-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314673
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126292036
6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126317559
2-cyclohexyl-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311649
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126284814
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one (CID 126293890) is 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1C.
What is the InChIKey of 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is YPHVMEKPZYQESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-18-15-21(19(2)31(18)25-14-13-22(33(35)36)16-26(25)37-3)17-29-32-27(20-9-5-4-6-10-20)30-24-12-8-7-11-23(24)28(32)34/h7-8,11-17,20H,4-6,9-10H2,1-3H3.
What are the key properties of 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one?
2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 499.57 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126293890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).