(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C27H28N2O5 — CID 997280

IUPAC(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cccc(OC)c1OCc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)cc1C
InChIInChI=1S/C27H28N2O5/c1-15-11-16(2)18(12-17(15)14-33-26-22(31-3)9-6-10-23(26)32-4)24-19(13-28)27(29)34-21-8-5-7-20(30)25(21)24/h6,9-12,24H,5,7-8,14,29H2,1-4H3/t24-/m1/s1
InChIKeyRCVMCSBXMGEJHC-XMMPIXPASA-N
MW460.53 g/mol
LogP4.71
Rot. Bonds6

About (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 997280) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID997280
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cccc(OC)c1OCc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)cc1C
InChIInChI=1S/C27H28N2O5/c1-15-11-16(2)18(12-17(15)14-33-26-22(31-3)9-6-10-23(26)32-4)24-19(13-28)27(29)34-21-8-5-7-20(30)25(21)24/h6,9-12,24H,5,7-8,14,29H2,1-4H3/t24-/m1/s1
InChIKeyRCVMCSBXMGEJHC-XMMPIXPASA-N
XLogP4.71
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3637906
ethyl (4S)-6-amino-5-cyano-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 997031
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 679267
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 749381
(4S)-2-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312786
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4R)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 996247
(4S)-2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 995917
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
(4R)-2-amino-4-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 6547412
2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2892150
(4R)-2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672974

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 997280) is (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cccc(OC)c1OCc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)c(C)cc1C.
What is the InChIKey of (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is RCVMCSBXMGEJHC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N2O5/c1-15-11-16(2)18(12-17(15)14-33-26-22(31-3)9-6-10-23(26)32-4)24-19(13-28)27(29)34-21-8-5-7-20(30)25(21)24/h6,9-12,24H,5,7-8,14,29H2,1-4H3/t24-/m1/s1.
What are the key properties of (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[5-[(2,6-dimethoxyphenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 997280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).