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

C31H34ClNO3 — CID 21438576

IUPAC2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
SMILESCc1ccc(CCCC(C)c2cc(O)c3c4c(c(=O)oc3c2)CCN(Cc2ccccc2)C4)cc1.Cl
InChIInChI=1S/C31H33NO3.ClH/c1-21-11-13-23(14-12-21)10-6-7-22(2)25-17-28(33)30-27-20-32(19-24-8-4-3-5-9-24)16-15-26(27)31(34)35-29(30)18-25;/h3-5,8-9,11-14,17-18,22,33H,6-7,10,15-16,19-20H2,1-2H3;1H
InChIKeyQXBRAGKHDBRJEU-UHFFFAOYSA-N
MW504.07 g/mol
LogP6.91
Rot. Bonds7

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

2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride (PubChem CID 21438576) has the molecular formula C31H34ClNO3 and a molecular weight of 504.07 g/mol. Its IUPAC name is 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride.

Molecular Properties

Compound Name2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
PubChem CID21438576
Molecular FormulaC31H34ClNO3
Molecular Weight504.07 g/mol
Exact Mass503.22
IUPAC Name2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
SMILESCc1ccc(CCCC(C)c2cc(O)c3c4c(c(=O)oc3c2)CCN(Cc2ccccc2)C4)cc1.Cl
InChIInChI=1S/C31H33NO3.ClH/c1-21-11-13-23(14-12-21)10-6-7-22(2)25-17-28(33)30-27-20-32(19-24-8-4-3-5-9-24)16-15-26(27)31(34)35-29(30)18-25;/h3-5,8-9,11-14,17-18,22,33H,6-7,10,15-16,19-20H2,1-2H3;1H
InChIKeyQXBRAGKHDBRJEU-UHFFFAOYSA-N
XLogP6.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
The IUPAC name of 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride (CID 21438576) is 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-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-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
The canonical SMILES for 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride is Cc1ccc(CCCC(C)c2cc(O)c3c4c(c(=O)oc3c2)CCN(Cc2ccccc2)C4)cc1.Cl.
What is the InChIKey of 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
The InChIKey is QXBRAGKHDBRJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3.ClH/c1-21-11-13-23(14-12-21)10-6-7-22(2)25-17-28(33)30-27-20-32(19-24-8-4-3-5-9-24)16-15-26(27)31(34)35-29(30)18-25;/h3-5,8-9,11-14,17-18,22,33H,6-7,10,15-16,19-20H2,1-2H3;1H.
What are the key properties of 2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride?
2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 6.91, 7 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-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride is sourced from PubChem (CID 21438576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).