(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile

C22H22N3O6P — CID 26414094

IUPAC(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
SMILESCCOP(=O)(OCC)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N3O6P/c1-3-29-32(28,30-4-2)21-19(16-11-8-12-17(13-16)25(26)27)18(14-23)22(24)31-20(21)15-9-6-5-7-10-15/h5-13,19H,3-4,24H2,1-2H3/t19-/m0/s1
InChIKeyOVVAIXOIAXMJOK-IBGZPJMESA-N
MW455.41 g/mol
LogP5.04
Rot. Bonds8

About (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile

(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile (PubChem CID 26414094) has the molecular formula C22H22N3O6P and a molecular weight of 455.41 g/mol. Its IUPAC name is (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
PubChem CID26414094
Molecular FormulaC22H22N3O6P
Molecular Weight455.41 g/mol
Exact Mass455.12
IUPAC Name(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
SMILESCCOP(=O)(OCC)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22N3O6P/c1-3-29-32(28,30-4-2)21-19(16-11-8-12-17(13-16)25(26)27)18(14-23)22(24)31-20(21)15-9-6-5-7-10-15/h5-13,19H,3-4,24H2,1-2H3/t19-/m0/s1
InChIKeyOVVAIXOIAXMJOK-IBGZPJMESA-N
XLogP5.04
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
CID 133188581
2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 5163960
ethyl 6-amino-5-cyano-4-(4-nitrothiophen-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 3718744
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 7012371
2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
CID 132932540
6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3845908
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile (CID 26414094) is (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile is CCOP(=O)(OCC)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile?
The InChIKey is OVVAIXOIAXMJOK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N3O6P/c1-3-29-32(28,30-4-2)21-19(16-11-8-12-17(13-16)25(26)27)18(14-23)22(24)31-20(21)15-9-6-5-7-10-15/h5-13,19H,3-4,24H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile?
(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile has a molecular weight of 455.41 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 26414094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).