4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C18H22N2O2 — CID 666280

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C18H22N2O2/c1-19-5-7-20(8-6-19)12-15-11-18(21)22-17-10-14-4-2-3-13(14)9-16(15)17/h9-11H,2-8,12H2,1H3
InChIKeyLIJFOIXRXNESHO-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.03
Rot. Bonds2

About 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 666280) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID666280
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C18H22N2O2/c1-19-5-7-20(8-6-19)12-15-11-18(21)22-17-10-14-4-2-3-13(14)9-16(15)17/h9-11H,2-8,12H2,1H3
InChIKeyLIJFOIXRXNESHO-UHFFFAOYSA-N
XLogP2.03
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
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 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 666280) is 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is LIJFOIXRXNESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-19-5-7-20(8-6-19)12-15-11-18(21)22-17-10-14-4-2-3-13(14)9-16(15)17/h9-11H,2-8,12H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 298.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 666280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).