(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C24H17Cl2N3O4 — CID 41079668

IUPAC(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C24H17Cl2N3O4/c1-12-7-19-22(24(30)29(12)10-13-5-6-17-18(8-13)32-11-31-17)20(14(9-27)23(28)33-19)21-15(25)3-2-4-16(21)26/h2-8,20H,10-11,28H2,1H3/t20-/m1/s1
InChIKeyNFEHRUSEAJTGOE-HXUWFJFHSA-N
MW482.32 g/mol
LogP4.46
Rot. Bonds3

About (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 41079668) has the molecular formula C24H17Cl2N3O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID41079668
Molecular FormulaC24H17Cl2N3O4
Molecular Weight482.32 g/mol
Exact Mass481.06
IUPAC Name(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C24H17Cl2N3O4/c1-12-7-19-22(24(30)29(12)10-13-5-6-17-18(8-13)32-11-31-17)20(14(9-27)23(28)33-19)21-15(25)3-2-4-16(21)26/h2-8,20H,10-11,28H2,1H3/t20-/m1/s1
InChIKeyNFEHRUSEAJTGOE-HXUWFJFHSA-N
XLogP4.46
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3718869
2-amino-4-(2-chlorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890496
(4R)-2-amino-4-(3-fluorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2028999
(4R)-2-amino-4-(2,3-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41080049
3-[(4S)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163156234
4-[(4R)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163152384
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949
(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2027505
2-amino-4-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4671188
2-amino-7-methyl-5-oxo-4-pyridin-3-yl-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751699
2-amino-4-(3-chlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3889172
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 41079668) is (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is NFEHRUSEAJTGOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17Cl2N3O4/c1-12-7-19-22(24(30)29(12)10-13-5-6-17-18(8-13)32-11-31-17)20(14(9-27)23(28)33-19)21-15(25)3-2-4-16(21)26/h2-8,20H,10-11,28H2,1H3/t20-/m1/s1.
What are the key properties of (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 482.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 41079668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).