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

C28H36ClNO3 — CID 44537208

IUPAC3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride
SMILESCCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3.Cl
InChIInChI=1S/C28H35NO3.ClH/c1-4-5-7-10-19(2)20(3)22-15-25(30)27-23-13-14-29(17-21-11-8-6-9-12-21)18-24(23)28(31)32-26(27)16-22;/h6,8-9,11-12,15-16,19-20,30H,4-5,7,10,13-14,17-18H2,1-3H3;1H
InChIKeyXHEYMLBXZWXKFR-UHFFFAOYSA-N
MW470.05 g/mol
LogP6.80
Rot. Bonds8

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

3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride (PubChem CID 44537208) has the molecular formula C28H36ClNO3 and a molecular weight of 470.05 g/mol. Its IUPAC name is 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride.

Molecular Properties

Compound Name3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride
PubChem CID44537208
Molecular FormulaC28H36ClNO3
Molecular Weight470.05 g/mol
Exact Mass469.24
IUPAC Name3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride
SMILESCCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3.Cl
InChIInChI=1S/C28H35NO3.ClH/c1-4-5-7-10-19(2)20(3)22-15-25(30)27-23-13-14-29(17-21-11-8-6-9-12-21)18-24(23)28(31)32-26(27)16-22;/h6,8-9,11-12,15-16,19-20,30H,4-5,7,10,13-14,17-18H2,1-3H3;1H
InChIKeyXHEYMLBXZWXKFR-UHFFFAOYSA-N
XLogP6.80
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 ≤ 56.80
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 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride?
The IUPAC name of 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride (CID 44537208) is 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride.
What is the SMILES notation for 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride?
The canonical SMILES for 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride is CCCCCC(C)C(C)c1cc(O)c2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3.Cl.
What is the InChIKey of 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride?
The InChIKey is XHEYMLBXZWXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3.ClH/c1-4-5-7-10-19(2)20(3)22-15-25(30)27-23-13-14-29(17-21-11-8-6-9-12-21)18-24(23)28(31)32-26(27)16-22;/h6,8-9,11-12,15-16,19-20,30H,4-5,7,10,13-14,17-18H2,1-3H3;1H.
What are the key properties of 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride?
3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride has a molecular weight of 470.05 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-10-hydroxy-8-(3-methyloctan-2-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;hydrochloride is sourced from PubChem (CID 44537208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).