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

C23H19Cl2N3O4 — CID 41080235

IUPACmethyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O4/c1-12-9-17-19(22(29)28(12)11-14-5-3-4-8-27-14)18(13-6-7-15(24)16(25)10-13)20(21(26)32-17)23(30)31-2/h3-10,18H,11,26H2,1-2H3/t18-/m0/s1
InChIKeyYZMBDFGYPXVVNN-SFHVURJKSA-N
MW472.33 g/mol
LogP3.77
Rot. Bonds4

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

methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 41080235) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID41080235
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Namemethyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H19Cl2N3O4/c1-12-9-17-19(22(29)28(12)11-14-5-3-4-8-27-14)18(13-6-7-15(24)16(25)10-13)20(21(26)32-17)23(30)31-2/h3-10,18H,11,26H2,1-2H3/t18-/m0/s1
InChIKeyYZMBDFGYPXVVNN-SFHVURJKSA-N
XLogP3.77
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 41080235) is methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c2[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is YZMBDFGYPXVVNN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c1-12-9-17-19(22(29)28(12)11-14-5-3-4-8-27-14)18(13-6-7-15(24)16(25)10-13)20(21(26)32-17)23(30)31-2/h3-10,18H,11,26H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 472.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 41080235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).