(4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C21H19Cl2N3O3 — CID 1395506

IUPAC(4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H19Cl2N3O3/c1-11-7-17-19(21(27)26(11)10-13-3-2-6-28-13)18(14(9-24)20(25)29-17)12-4-5-15(22)16(23)8-12/h4-5,7-8,13,18H,2-3,6,10,25H2,1H3/t13-,18-/m0/s1
InChIKeyRUBFVGIEGXYXSM-UGSOOPFHSA-N
MW432.31 g/mol
LogP3.86
Rot. Bonds3

About (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 1395506) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID1395506
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name(4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H19Cl2N3O3/c1-11-7-17-19(21(27)26(11)10-13-3-2-6-28-13)18(14(9-24)20(25)29-17)12-4-5-15(22)16(23)8-12/h4-5,7-8,13,18H,2-3,6,10,25H2,1H3/t13-,18-/m0/s1
InChIKeyRUBFVGIEGXYXSM-UGSOOPFHSA-N
XLogP3.86
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-(3-(diethylamino)propyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 662050
methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-((tetrahydrofuran-2-yl)methyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 4898345
methyl 2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-6-((tetrahydrofuran-2-yl)methyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 666614
2-amino-4-(3,4-dichlorophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4894860
(4S)-2-amino-4-(3-chlorophenyl)-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1885769
2-amino-4-(2-chloro-6-fluorophenyl)-7-methyl-5-oxo-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3977692
2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-((tetrahydrofuran-2-yl)methyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4040194
2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-((tetrahydrofuran-2-yl)methyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4284536
2-amino-4-(4-fluorophenyl)-7-methyl-5-oxo-6-((tetrahydrofuran-2-yl)methyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4995305
(4R)-2-amino-4-(3,4-dichlorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile;ethanol
CID 168302235
(4R)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1391914
(4S)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-6-[[(2R)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1396690

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 1395506) is (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1C[C@@H]1CCCO1)[C@@H](c1ccc(Cl)c(Cl)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is RUBFVGIEGXYXSM-UGSOOPFHSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-11-7-17-19(21(27)26(11)10-13-3-2-6-28-13)18(14(9-24)20(25)29-17)12-4-5-15(22)16(23)8-12/h4-5,7-8,13,18H,2-3,6,10,25H2,1H3/t13-,18-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 432.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 1395506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).