methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride

C21H23ClN2O5 — CID 52995310

IUPACmethyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1c(C)c2cc(CNCc3ccncc3)c(O)c(C)c2oc1=O.Cl
InChIInChI=1S/C21H22N2O5.ClH/c1-12-16-8-15(11-23-10-14-4-6-22-7-5-14)19(25)13(2)20(16)28-21(26)17(12)9-18(24)27-3;/h4-8,23,25H,9-11H2,1-3H3;1H
InChIKeySNNYJRJCLPYRRQ-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride

methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride (PubChem CID 52995310) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
PubChem CID52995310
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Namemethyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
SMILESCOC(=O)Cc1c(C)c2cc(CNCc3ccncc3)c(O)c(C)c2oc1=O.Cl
InChIInChI=1S/C21H22N2O5.ClH/c1-12-16-8-15(11-23-10-14-4-6-22-7-5-14)19(25)13(2)20(16)28-21(26)17(12)9-18(24)27-3;/h4-8,23,25H,9-11H2,1-3H3;1H
InChIKeySNNYJRJCLPYRRQ-UHFFFAOYSA-N
XLogP2.94
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride (CID 52995310) is methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride is COC(=O)Cc1c(C)c2cc(CNCc3ccncc3)c(O)c(C)c2oc1=O.Cl.
What is the InChIKey of methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride?
The InChIKey is SNNYJRJCLPYRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5.ClH/c1-12-16-8-15(11-23-10-14-4-6-22-7-5-14)19(25)13(2)20(16)28-21(26)17(12)9-18(24)27-3;/h4-8,23,25H,9-11H2,1-3H3;1H.
What are the key properties of methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride?
methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride has a molecular weight of 418.88 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride is sourced from PubChem (CID 52995310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).