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

C19H24N2O2 — CID 666298

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C19H24N2O2/c1-2-20-6-8-21(9-7-20)13-16-12-19(22)23-18-11-15-5-3-4-14(15)10-17(16)18/h10-12H,2-9,13H2,1H3
InChIKeyTTXBPVDVCMPYNI-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.42
Rot. Bonds3

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

4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 666298) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID666298
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C19H24N2O2/c1-2-20-6-8-21(9-7-20)13-16-12-19(22)23-18-11-15-5-3-4-14(15)10-17(16)18/h10-12H,2-9,13H2,1H3
InChIKeyTTXBPVDVCMPYNI-UHFFFAOYSA-N
XLogP2.42
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.42
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-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 666298) is 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CCN1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is TTXBPVDVCMPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-2-20-6-8-21(9-7-20)13-16-12-19(22)23-18-11-15-5-3-4-14(15)10-17(16)18/h10-12H,2-9,13H2,1H3.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 666298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).