4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C21H22N2O7 — CID 129099732

IUPAC4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCc1c(-c2ccccn2)c(=O)oc2cc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)ccc12
InChIInChI=1S/C21H22N2O7/c1-10-12-6-5-11(23-17-19(26)18(25)15(9-24)30-21(17)28)8-14(12)29-20(27)16(10)13-4-2-3-7-22-13/h2-8,15,17-19,21,23-26,28H,9H2,1H3/t15?,17-,18+,19?,21?/m0/s1
InChIKeyIKXJDGKHHGICAQ-XPWUKVQFSA-N
MW414.41 g/mol
LogP0.38
Rot. Bonds4

About 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 129099732) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

Compound Name4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
PubChem CID129099732
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
SMILESCc1c(-c2ccccn2)c(=O)oc2cc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)ccc12
InChIInChI=1S/C21H22N2O7/c1-10-12-6-5-11(23-17-19(26)18(25)15(9-24)30-21(17)28)8-14(12)29-20(27)16(10)13-4-2-3-7-22-13/h2-8,15,17-19,21,23-26,28H,9H2,1H3/t15?,17-,18+,19?,21?/m0/s1
InChIKeyIKXJDGKHHGICAQ-XPWUKVQFSA-N
XLogP0.38
TPSA145.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The IUPAC name of 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 129099732) is 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.
What is the SMILES notation for 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The canonical SMILES for 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is Cc1c(-c2ccccn2)c(=O)oc2cc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)ccc12.
What is the InChIKey of 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
The InChIKey is IKXJDGKHHGICAQ-XPWUKVQFSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-10-12-6-5-11(23-17-19(26)18(25)15(9-24)30-21(17)28)8-14(12)29-20(27)16(10)13-4-2-3-7-22-13/h2-8,15,17-19,21,23-26,28H,9H2,1H3/t15?,17-,18+,19?,21?/m0/s1.
What are the key properties of 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?
4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 414.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 129099732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).