(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile

C22H16N2O4 — CID 1099072

IUPAC(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C22H16N2O4/c1-13-10-18-20(22(25)26-13)19(17(12-23)21(24)28-18)14-6-5-9-16(11-14)27-15-7-3-2-4-8-15/h2-11,19H,24H2,1H3/t19-/m0/s1
InChIKeyXVXNVWZFTOIBKL-IBGZPJMESA-N
MW372.38 g/mol
LogP3.96
Rot. Bonds3

About (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile

(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 1099072) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID1099072
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCc1cc2c(c(=O)o1)[C@@H](c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C22H16N2O4/c1-13-10-18-20(22(25)26-13)19(17(12-23)21(24)28-18)14-6-5-9-16(11-14)27-15-7-3-2-4-8-15/h2-11,19H,24H2,1H3/t19-/m0/s1
InChIKeyXVXNVWZFTOIBKL-IBGZPJMESA-N
XLogP3.96
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1377514
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3118462
2-amino-4-[4-(difluoromethoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 3805378
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
(4S)-2-amino-4-(4-ethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 754456
2-amino-4-(2,4-dimethylphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839534
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
[4-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl]phenyl] furan-2-carboxylate
CID 1256918

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 1099072) is (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile is Cc1cc2c(c(=O)o1)[C@@H](c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is XVXNVWZFTOIBKL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H16N2O4/c1-13-10-18-20(22(25)26-13)19(17(12-23)21(24)28-18)14-6-5-9-16(11-14)27-15-7-3-2-4-8-15/h2-11,19H,24H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 1099072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).