(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C24H27BrN2O4 — CID 51852462

IUPAC(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC1CCCC1
InChIInChI=1S/C24H27BrN2O4/c1-24(2)10-17(28)21-19(11-24)31-23(27)15(12-26)20(21)13-8-16(25)22(18(9-13)29-3)30-14-6-4-5-7-14/h8-9,14,20H,4-7,10-11,27H2,1-3H3/t20-/m1/s1
InChIKeyYPLJEEFLBYALMM-HXUWFJFHSA-N
MW487.39 g/mol
LogP5.23
Rot. Bonds4

About (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 51852462) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID51852462
Molecular FormulaC24H27BrN2O4
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC1CCCC1
InChIInChI=1S/C24H27BrN2O4/c1-24(2)10-17(28)21-19(11-24)31-23(27)15(12-26)20(21)13-8-16(25)22(18(9-13)29-3)30-14-6-4-5-7-14/h8-9,14,20H,4-7,10-11,27H2,1-3H3/t20-/m1/s1
InChIKeyYPLJEEFLBYALMM-HXUWFJFHSA-N
XLogP5.23
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-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

2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 4987585
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878
(4S)-2-amino-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2196770
9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-chloro-6-methoxyphenoxy]acetamide
CID 51852535
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
2-amino-4-cyclohexyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2849286
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
CID 134107982
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1420852

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 51852462) is (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc(Br)c1OC1CCCC1.
What is the InChIKey of (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is YPLJEEFLBYALMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-24(2)10-17(28)21-19(11-24)31-23(27)15(12-26)20(21)13-8-16(25)22(18(9-13)29-3)30-14-6-4-5-7-14/h8-9,14,20H,4-7,10-11,27H2,1-3H3/t20-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
(4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 487.39 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 51852462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).