2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C32H30N2O5 — CID 122228234

IUPAC2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(Cc2ccccc2)(Cc2ccccc2)C3)cc(OC)c1O
InChIInChI=1S/C32H30N2O5/c1-37-25-13-22(14-26(38-2)30(25)36)28-23(19-33)31(34)39-27-18-32(17-24(35)29(27)28,15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-14,28,36H,15-18,34H2,1-2H3
InChIKeyOQAUCTZDMBWKMH-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.31
Rot. Bonds7

About 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 122228234) has the molecular formula C32H30N2O5 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID122228234
Molecular FormulaC32H30N2O5
Molecular Weight522.60 g/mol
Exact Mass522.22
IUPAC Name2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(Cc2ccccc2)(Cc2ccccc2)C3)cc(OC)c1O
InChIInChI=1S/C32H30N2O5/c1-37-25-13-22(14-26(38-2)30(25)36)28-23(19-33)31(34)39-27-18-32(17-24(35)29(27)28,15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-14,28,36H,15-18,34H2,1-2H3
InChIKeyOQAUCTZDMBWKMH-UHFFFAOYSA-N
XLogP5.31
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2196770
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1088001
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
(4R)-2-amino-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 51851926
(4R)-2-amino-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1042960
(4R)-2-amino-4-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1286422
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
2-amino-4-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4574177
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 122228234) is 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(Cc2ccccc2)(Cc2ccccc2)C3)cc(OC)c1O.
What is the InChIKey of 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is OQAUCTZDMBWKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5/c1-37-25-13-22(14-26(38-2)30(25)36)28-23(19-33)31(34)39-27-18-32(17-24(35)29(27)28,15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-14,28,36H,15-18,34H2,1-2H3.
What are the key properties of 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 522.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dibenzyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 122228234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).