(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate

C18H26N2O5 — CID 20652133

IUPAC(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC2OC=C(C(=O)OC)C3CC=C(C)C23)CC1
InChIInChI=1S/C18H26N2O5/c1-4-19-7-9-20(10-8-19)18(22)25-17-15-12(2)5-6-13(15)14(11-24-17)16(21)23-3/h5,11,13,15,17H,4,6-10H2,1-3H3
InChIKeyVPENIIPWFXTHQK-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.76
Rot. Bonds3

About (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate

(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate (PubChem CID 20652133) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate
PubChem CID20652133
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OC2OC=C(C(=O)OC)C3CC=C(C)C23)CC1
InChIInChI=1S/C18H26N2O5/c1-4-19-7-9-20(10-8-19)18(22)25-17-15-12(2)5-6-13(15)14(11-24-17)16(21)23-3/h5,11,13,15,17H,4,6-10H2,1-3H3
InChIKeyVPENIIPWFXTHQK-UHFFFAOYSA-N
XLogP1.76
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate?
The IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate (CID 20652133) is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate is CCN1CCN(C(=O)OC2OC=C(C(=O)OC)C3CC=C(C)C23)CC1.
What is the InChIKey of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate?
The InChIKey is VPENIIPWFXTHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-19-7-9-20(10-8-19)18(22)25-17-15-12(2)5-6-13(15)14(11-24-17)16(21)23-3/h5,11,13,15,17H,4,6-10H2,1-3H3.
What are the key properties of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate?
(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 20652133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).