(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile

C25H24N2O3 — CID 1035623

IUPAC(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H24N2O3/c1-25(2)12-20(28)23-21(13-25)30-24(27)19(14-26)22(23)17-9-6-10-18(11-17)29-15-16-7-4-3-5-8-16/h3-11,22H,12-13,15,27H2,1-2H3/t22-/m0/s1
InChIKeyWLIASQLZDHSSSF-QFIPXVFZSA-N
MW400.48 g/mol
LogP4.72
Rot. Bonds4

About (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile

(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 1035623) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID1035623
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H24N2O3/c1-25(2)12-20(28)23-21(13-25)30-24(27)19(14-26)22(23)17-9-6-10-18(11-17)29-15-16-7-4-3-5-8-16/h3-11,22H,12-13,15,27H2,1-2H3/t22-/m0/s1
InChIKeyWLIASQLZDHSSSF-QFIPXVFZSA-N
XLogP4.72
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-7,7-dimethyl-5-oxo-4-(4-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3817237
(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
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-4-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3431232
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1017102
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 4602055
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
2-amino-7,7-dimethyl-5-oxo-4-(4-prop-2-ynoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3154983
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
2-amino-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4045389
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-3-methylphenyl)acetamide
CID 5022888
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 4274738

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile (CID 1035623) is (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is WLIASQLZDHSSSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-25(2)12-20(28)23-21(13-25)30-24(27)19(14-26)22(23)17-9-6-10-18(11-17)29-15-16-7-4-3-5-8-16/h3-11,22H,12-13,15,27H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 1035623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).