2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate

C38H58N4O7 — CID 157147022

IUPAC2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)C1C2C=C(C3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2CCC1CC(=O)C2.O=C1CC2(CCNCC2)CN1
InChIInChI=1S/C20H29NO3.C10H15NO3.C8H14N2O/c1-2-24-19(23)18-14-3-4-15(18)10-16(9-14)13-5-7-20(8-6-13)11-17(22)21-12-20;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7;11-7-5-8(6-10-7)1-3-9-4-2-8/h9,13-15,18H,2-8,10-12H2,1H3,(H,21,22);7-8H,2-6H2,1H3;9H,1-6H2,(H,10,11)
InChIKeyAKVAQPSRPASZOT-UHFFFAOYSA-N
MW682.90 g/mol
LogP4.43
Rot. Bonds4

About 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate

2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 157147022) has the molecular formula C38H58N4O7 and a molecular weight of 682.90 g/mol. Its IUPAC name is 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Name2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID157147022
Molecular FormulaC38H58N4O7
Molecular Weight682.90 g/mol
Exact Mass682.43
IUPAC Name2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCOC(=O)C1C2C=C(C3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2CCC1CC(=O)C2.O=C1CC2(CCNCC2)CN1
InChIInChI=1S/C20H29NO3.C10H15NO3.C8H14N2O/c1-2-24-19(23)18-14-3-4-15(18)10-16(9-14)13-5-7-20(8-6-13)11-17(22)21-12-20;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7;11-7-5-8(6-10-7)1-3-9-4-2-8/h9,13-15,18H,2-8,10-12H2,1H3,(H,21,22);7-8H,2-6H2,1H3;9H,1-6H2,(H,10,11)
InChIKeyAKVAQPSRPASZOT-UHFFFAOYSA-N
XLogP4.43
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.90
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 157147022) is 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOC(=O)C1C2C=C(C3CCC4(CC3)CNC(=O)C4)CC1CC2.CCOC(=O)N1C2CCC1CC(=O)C2.O=C1CC2(CCNCC2)CN1.
What is the InChIKey of 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is AKVAQPSRPASZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3.C10H15NO3.C8H14N2O/c1-2-24-19(23)18-14-3-4-15(18)10-16(9-14)13-5-7-20(8-6-13)11-17(22)21-12-20;1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7;11-7-5-8(6-10-7)1-3-9-4-2-8/h9,13-15,18H,2-8,10-12H2,1H3,(H,21,22);7-8H,2-6H2,1H3;9H,1-6H2,(H,10,11).
What are the key properties of 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate?
2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 682.90 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diazaspiro[4.5]decan-3-one;ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;ethyl 3-(3-oxo-2-azaspiro[4.5]decan-8-yl)bicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 157147022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).