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

C21H22Cl2N2O5 — CID 23475799

IUPACmethyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCCCc1cc2c(c(=O)n1CCO)C(c1ccc(Cl)cc1Cl)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C21H22Cl2N2O5/c1-3-4-12-10-15-17(20(27)25(12)7-8-26)16(13-6-5-11(22)9-14(13)23)18(19(24)30-15)21(28)29-2/h5-6,9-10,16,26H,3-4,7-8,24H2,1-2H3
InChIKeyPZWKXIKMBWPGSQ-UHFFFAOYSA-N
MW453.32 g/mol
LogP2.97
Rot. Bonds6

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

methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 23475799) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID23475799
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Namemethyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCCCc1cc2c(c(=O)n1CCO)C(c1ccc(Cl)cc1Cl)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C21H22Cl2N2O5/c1-3-4-12-10-15-17(20(27)25(12)7-8-26)16(13-6-5-11(22)9-14(13)23)18(19(24)30-15)21(28)29-2/h5-6,9-10,16,26H,3-4,7-8,24H2,1-2H3
InChIKeyPZWKXIKMBWPGSQ-UHFFFAOYSA-N
XLogP2.97
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 23475799) is methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate is CCCc1cc2c(c(=O)n1CCO)C(c1ccc(Cl)cc1Cl)C(C(=O)OC)=C(N)O2.
What is the InChIKey of methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is PZWKXIKMBWPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c1-3-4-12-10-15-17(20(27)25(12)7-8-26)16(13-6-5-11(22)9-14(13)23)18(19(24)30-15)21(28)29-2/h5-6,9-10,16,26H,3-4,7-8,24H2,1-2H3.
What are the key properties of methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 453.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,4-dichlorophenyl)-6-(2-hydroxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 23475799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).