4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

C22H24N2O6 — CID 147572760

IUPAC4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESCC1=C(c2ccncc2)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
InChIInChI=1S/C22H24N2O6/c1-11-15-3-2-14(24-19-21(28)20(27)17(10-25)30-22(19)29)8-13(15)9-16(26)18(11)12-4-6-23-7-5-12/h2-8,17,19-22,24-25,27-29H,9-10H2,1H3/t17?,19?,20-,21-,22?/m1/s1
InChIKeyFUWCHZWLNALQLB-JAPGDCLOSA-N
MW412.44 g/mol
LogP0.35
Rot. Bonds4

About 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one

4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (PubChem CID 147572760) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.

Molecular Properties

Compound Name4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
PubChem CID147572760
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one
SMILESCC1=C(c2ccncc2)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21
InChIInChI=1S/C22H24N2O6/c1-11-15-3-2-14(24-19-21(28)20(27)17(10-25)30-22(19)29)8-13(15)9-16(26)18(11)12-4-6-23-7-5-12/h2-8,17,19-22,24-25,27-29H,9-10H2,1H3/t17?,19?,20-,21-,22?/m1/s1
InChIKeyFUWCHZWLNALQLB-JAPGDCLOSA-N
XLogP0.35
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The IUPAC name of 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one (CID 147572760) is 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one.
What is the SMILES notation for 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The canonical SMILES for 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is CC1=C(c2ccncc2)C(=O)Cc2cc(NC3C(O)OC(CO)[C@@H](O)[C@@H]3O)ccc21.
What is the InChIKey of 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
The InChIKey is FUWCHZWLNALQLB-JAPGDCLOSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-11-15-3-2-14(24-19-21(28)20(27)17(10-25)30-22(19)29)8-13(15)9-16(26)18(11)12-4-6-23-7-5-12/h2-8,17,19-22,24-25,27-29H,9-10H2,1H3/t17?,19?,20-,21-,22?/m1/s1.
What are the key properties of 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one?
4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one has a molecular weight of 412.44 g/mol, XLogP of 0.35, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyridin-4-yl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-1H-naphthalen-2-one is sourced from PubChem (CID 147572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).