(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

C24H22N2O4 — CID 1088001

IUPAC(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC
InChIInChI=1S/C24H22N2O4/c1-28-19-9-8-15(11-20(19)29-2)22-17(13-25)24(26)30-21-12-16(10-18(27)23(21)22)14-6-4-3-5-7-14/h3-9,11,16,22H,10,12,26H2,1-2H3/t16-,22-/m1/s1
InChIKeyCUPPENCVKJJUIF-OPAMFIHVSA-N
MW402.45 g/mol
LogP3.91
Rot. Bonds4

About (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile

(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 1088001) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID1088001
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC
InChIInChI=1S/C24H22N2O4/c1-28-19-9-8-15(11-20(19)29-2)22-17(13-25)24(26)30-21-12-16(10-18(27)23(21)22)14-6-4-3-5-7-14/h3-9,11,16,22H,10,12,26H2,1-2H3/t16-,22-/m1/s1
InChIKeyCUPPENCVKJJUIF-OPAMFIHVSA-N
XLogP3.91
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,7R)-2-amino-4-(4-methoxy-3-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
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(4R,7S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
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(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
(4R,7S)-2-amino-5-oxo-7-phenyl-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
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2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
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(4S,7S)-2-amino-4-(3-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1035913
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
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9-[3-[3,6-bis(3,4-dimethoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl]phenyl]-3,6-bis(3,4-dimethoxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 71595189

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 1088001) is (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC.
What is the InChIKey of (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CUPPENCVKJJUIF-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-28-19-9-8-15(11-20(19)29-2)22-17(13-25)24(26)30-21-12-16(10-18(27)23(21)22)14-6-4-3-5-7-14/h3-9,11,16,22H,10,12,26H2,1-2H3/t16-,22-/m1/s1.
What are the key properties of (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile?
(4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 1088001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).