ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate

C20H24N2O4 — CID 664181

IUPACethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C20H24N2O4/c1-2-25-20(24)22-8-6-21(7-9-22)13-16-12-19(23)26-18-11-15-5-3-4-14(15)10-17(16)18/h10-12H,2-9,13H2,1H3
InChIKeyUIMVBWMJEYBLGG-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.56
Rot. Bonds3

About ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 664181) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate
PubChem CID664181
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1
InChIInChI=1S/C20H24N2O4/c1-2-25-20(24)22-8-6-21(7-9-22)13-16-12-19(23)26-18-11-15-5-3-4-14(15)10-17(16)18/h10-12H,2-9,13H2,1H3
InChIKeyUIMVBWMJEYBLGG-UHFFFAOYSA-N
XLogP2.56
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate (CID 664181) is ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(=O)oc3cc4c(cc23)CCC4)CC1.
What is the InChIKey of ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is UIMVBWMJEYBLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-25-20(24)22-8-6-21(7-9-22)13-16-12-19(23)26-18-11-15-5-3-4-14(15)10-17(16)18/h10-12H,2-9,13H2,1H3.
What are the key properties of ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 664181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).