ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

C22H35N3O3 — CID 45196655

IUPACethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC23CCN(CC2CC=CCC2)CC3)CC1
InChIInChI=1S/C22H35N3O3/c1-2-28-21(27)25-14-12-24(13-15-25)20(26)19-16-22(19)8-10-23(11-9-22)17-18-6-4-3-5-7-18/h3-4,18-19H,2,5-17H2,1H3
InChIKeyQUSONGRXVQCWQT-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.75
Rot. Bonds4

About ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (PubChem CID 45196655) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
PubChem CID45196655
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nameethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC23CCN(CC2CC=CCC2)CC3)CC1
InChIInChI=1S/C22H35N3O3/c1-2-28-21(27)25-14-12-24(13-15-25)20(26)19-16-22(19)8-10-23(11-9-22)17-18-6-4-3-5-7-18/h3-4,18-19H,2,5-17H2,1H3
InChIKeyQUSONGRXVQCWQT-UHFFFAOYSA-N
XLogP2.75
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate (CID 45196655) is ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC23CCN(CC2CC=CCC2)CC3)CC1.
What is the InChIKey of ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is QUSONGRXVQCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-2-28-21(27)25-14-12-24(13-15-25)20(26)19-16-22(19)8-10-23(11-9-22)17-18-6-4-3-5-7-18/h3-4,18-19H,2,5-17H2,1H3.
What are the key properties of ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(cyclohex-3-en-1-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 45196655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).