2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride

C28H36ClNO3 — CID 44537274

IUPAC2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
SMILESCCCCCCC(C)(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3.Cl
InChIInChI=1S/C28H35NO3.ClH/c1-4-5-6-10-14-28(2,3)21-16-24(30)26-23-19-29(18-20-11-8-7-9-12-20)15-13-22(23)27(31)32-25(26)17-21;/h7-9,11-12,16-17,30H,4-6,10,13-15,18-19H2,1-3H3;1H
InChIKeyUAQVIRKDLZLXRL-UHFFFAOYSA-N
MW470.05 g/mol
LogP6.73
Rot. Bonds8

About 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride

2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride (PubChem CID 44537274) has the molecular formula C28H36ClNO3 and a molecular weight of 470.05 g/mol. Its IUPAC name is 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride.

Molecular Properties

Compound Name2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
PubChem CID44537274
Molecular FormulaC28H36ClNO3
Molecular Weight470.05 g/mol
Exact Mass469.24
IUPAC Name2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
SMILESCCCCCCC(C)(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3.Cl
InChIInChI=1S/C28H35NO3.ClH/c1-4-5-6-10-14-28(2,3)21-16-24(30)26-23-19-29(18-20-11-8-7-9-12-20)15-13-22(23)27(31)32-25(26)17-21;/h7-9,11-12,16-17,30H,4-6,10,13-15,18-19H2,1-3H3;1H
InChIKeyUAQVIRKDLZLXRL-UHFFFAOYSA-N
XLogP6.73
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.05
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
The IUPAC name of 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride (CID 44537274) is 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride.
What is the SMILES notation for 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
The canonical SMILES for 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride is CCCCCCC(C)(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3.Cl.
What is the InChIKey of 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
The InChIKey is UAQVIRKDLZLXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3.ClH/c1-4-5-6-10-14-28(2,3)21-16-24(30)26-23-19-29(18-20-11-8-7-9-12-20)15-13-22(23)27(31)32-25(26)17-21;/h7-9,11-12,16-17,30H,4-6,10,13-15,18-19H2,1-3H3;1H.
What are the key properties of 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride has a molecular weight of 470.05 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-10-hydroxy-8-(2-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride is sourced from PubChem (CID 44537274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).