1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride

C25H29ClN2O4 — CID 44667308

IUPAC1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CNCCCN3CCCC3=O)c(O)ccc12.Cl
InChIInChI=1S/C25H28N2O4.ClH/c1-17-19-10-11-22(28)21(16-26-12-6-14-27-13-5-9-23(27)29)24(19)31-25(30)20(17)15-18-7-3-2-4-8-18;/h2-4,7-8,10-11,26,28H,5-6,9,12-16H2,1H3;1H
InChIKeyOPEJFMSDGLTVMV-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.92
Rot. Bonds8

About 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride

1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride (PubChem CID 44667308) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
PubChem CID44667308
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(CNCCCN3CCCC3=O)c(O)ccc12.Cl
InChIInChI=1S/C25H28N2O4.ClH/c1-17-19-10-11-22(28)21(16-26-12-6-14-27-13-5-9-23(27)29)24(19)31-25(30)20(17)15-18-7-3-2-4-8-18;/h2-4,7-8,10-11,26,28H,5-6,9,12-16H2,1H3;1H
InChIKeyOPEJFMSDGLTVMV-UHFFFAOYSA-N
XLogP3.92
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride (CID 44667308) is 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride is Cc1c(Cc2ccccc2)c(=O)oc2c(CNCCCN3CCCC3=O)c(O)ccc12.Cl.
What is the InChIKey of 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is OPEJFMSDGLTVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4.ClH/c1-17-19-10-11-22(28)21(16-26-12-6-14-27-13-5-9-23(27)29)24(19)31-25(30)20(17)15-18-7-3-2-4-8-18;/h2-4,7-8,10-11,26,28H,5-6,9,12-16H2,1H3;1H.
What are the key properties of 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 456.97 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 44667308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).