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

C22H22Cl2N2O5 — CID 4898345

IUPACmethyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O5/c1-11-8-16-18(21(27)26(11)10-13-4-3-7-30-13)17(12-5-6-14(23)15(24)9-12)19(20(25)31-16)22(28)29-2/h5-6,8-9,13,17H,3-4,7,10,25H2,1-2H3
InChIKeyXPIPDFULJQDUMT-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.51
Rot. Bonds4

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

methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 4898345) has the molecular formula C22H22Cl2N2O5 and a molecular weight of 465.33 g/mol. Its IUPAC name is methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID4898345
Molecular FormulaC22H22Cl2N2O5
Molecular Weight465.33 g/mol
Exact Mass464.09
IUPAC Namemethyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22Cl2N2O5/c1-11-8-16-18(21(27)26(11)10-13-4-3-7-30-13)17(12-5-6-14(23)15(24)9-12)19(20(25)31-16)22(28)29-2/h5-6,8-9,13,17H,3-4,7,10,25H2,1-2H3
InChIKeyXPIPDFULJQDUMT-UHFFFAOYSA-N
XLogP3.51
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 4898345) is methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is XPIPDFULJQDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-11-8-16-18(21(27)26(11)10-13-4-3-7-30-13)17(12-5-6-14(23)15(24)9-12)19(20(25)31-16)22(28)29-2/h5-6,8-9,13,17H,3-4,7,10,25H2,1-2H3.
What are the key properties of methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 465.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3,4-dichlorophenyl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 4898345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).