methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

C23H26ClN3O5 — CID 28874974

IUPACmethyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H26ClN3O5/c1-14-12-17-19(22(28)27(14)7-6-26-8-10-31-11-9-26)18(15-4-3-5-16(24)13-15)20(21(25)32-17)23(29)30-2/h3-5,12-13,18H,6-11,25H2,1-2H3/t18-/m0/s1
InChIKeyDRJTYWDFHQHOMA-SFHVURJKSA-N
MW459.93 g/mol
LogP2.01
Rot. Bonds5

About methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 28874974) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID28874974
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Namemethyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C23H26ClN3O5/c1-14-12-17-19(22(28)27(14)7-6-26-8-10-31-11-9-26)18(15-4-3-5-16(24)13-15)20(21(25)32-17)23(29)30-2/h3-5,12-13,18H,6-11,25H2,1-2H3/t18-/m0/s1
InChIKeyDRJTYWDFHQHOMA-SFHVURJKSA-N
XLogP2.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 28874974) is methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(CCN3CCOCC3)c(=O)c2[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is DRJTYWDFHQHOMA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-14-12-17-19(22(28)27(14)7-6-26-8-10-31-11-9-26)18(15-4-3-5-16(24)13-15)20(21(25)32-17)23(29)30-2/h3-5,12-13,18H,6-11,25H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(3-chlorophenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 28874974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).