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

C23H21N3O4 — CID 2147773

IUPACmethyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-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]1c1ccccc1
InChIInChI=1S/C23H21N3O4/c1-14-12-17-19(22(27)26(14)13-16-10-6-7-11-25-16)18(15-8-4-3-5-9-15)20(21(24)30-17)23(28)29-2/h3-12,18H,13,24H2,1-2H3/t18-/m0/s1
InChIKeyWXRHVTXMQQAALE-SFHVURJKSA-N
MW403.44 g/mol
LogP2.47
Rot. Bonds4

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

methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 2147773) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID2147773
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-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]1c1ccccc1
InChIInChI=1S/C23H21N3O4/c1-14-12-17-19(22(27)26(14)13-16-10-6-7-11-25-16)18(15-8-4-3-5-9-15)20(21(24)30-17)23(28)29-2/h3-12,18H,13,24H2,1-2H3/t18-/m0/s1
InChIKeyWXRHVTXMQQAALE-SFHVURJKSA-N
XLogP2.47
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.47
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-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 2147773) is methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-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]1c1ccccc1.
What is the InChIKey of methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is WXRHVTXMQQAALE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-12-17-19(22(27)26(14)13-16-10-6-7-11-25-16)18(15-8-4-3-5-9-15)20(21(24)30-17)23(28)29-2/h3-12,18H,13,24H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4S)-2-amino-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 2.47, 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-7-methyl-5-oxo-4-phenyl-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 2147773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).