7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one

C18H24N2O3 — CID 5403303

IUPAC7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12
InChIInChI=1S/C18H24N2O3/c1-3-4-13-11-17(22)23-18-14(13)5-6-16(21)15(18)12-20-9-7-19(2)8-10-20/h5-6,11,21H,3-4,7-10,12H2,1-2H3
InChIKeyNBARNRAPUINKJV-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.20
Rot. Bonds4

About 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one

7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one (PubChem CID 5403303) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one
PubChem CID5403303
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12
InChIInChI=1S/C18H24N2O3/c1-3-4-13-11-17(22)23-18-14(13)5-6-16(21)15(18)12-20-9-7-19(2)8-10-20/h5-6,11,21H,3-4,7-10,12H2,1-2H3
InChIKeyNBARNRAPUINKJV-UHFFFAOYSA-N
XLogP2.20
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one?
The IUPAC name of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one (CID 5403303) is 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one?
The canonical SMILES for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one is CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one?
The InChIKey is NBARNRAPUINKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-4-13-11-17(22)23-18-14(13)5-6-16(21)15(18)12-20-9-7-19(2)8-10-20/h5-6,11,21H,3-4,7-10,12H2,1-2H3.
What are the key properties of 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one?
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one has a molecular weight of 316.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-propylchromen-2-one is sourced from PubChem (CID 5403303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).