4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride

C23H23ClN2O5 — CID 66933900

IUPAC4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)[C@@H]3CO)c2o1.Cl
InChIInChI=1S/C23H22N2O5.ClH/c1-12-7-13(10-24)3-4-14(12)20-9-19(29)22-18(28)8-17(27)21(23(22)30-20)15-5-6-25(2)16(15)11-26;/h3-4,7-9,15-16,26-28H,5-6,11H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyVHDJHZVVESRIOW-IDVLALEDSA-N
MW442.90 g/mol
LogP3.25
Rot. Bonds3

About 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride

4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride (PubChem CID 66933900) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride
PubChem CID66933900
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)[C@@H]3CO)c2o1.Cl
InChIInChI=1S/C23H22N2O5.ClH/c1-12-7-13(10-24)3-4-14(12)20-9-19(29)22-18(28)8-17(27)21(23(22)30-20)15-5-6-25(2)16(15)11-26;/h3-4,7-9,15-16,26-28H,5-6,11H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyVHDJHZVVESRIOW-IDVLALEDSA-N
XLogP3.25
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride?
The IUPAC name of 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride (CID 66933900) is 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride?
The canonical SMILES for 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride is Cc1cc(C#N)ccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)[C@@H]3CO)c2o1.Cl.
What is the InChIKey of 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride?
The InChIKey is VHDJHZVVESRIOW-IDVLALEDSA-N. The full InChI is InChI=1S/C23H22N2O5.ClH/c1-12-7-13(10-24)3-4-14(12)20-9-19(29)22-18(28)8-17(27)21(23(22)30-20)15-5-6-25(2)16(15)11-26;/h3-4,7-9,15-16,26-28H,5-6,11H2,1-2H3;1H/t15-,16+;/m0./s1.
What are the key properties of 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride?
4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride has a molecular weight of 442.90 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-oxochromen-2-yl]-3-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 66933900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).