(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C22H31N3O3 — CID 70751406

IUPAC(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN1CC2(CCN(C(=O)[C@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@H]3C4)CC2)CC1=O
InChIInChI=1S/C22H31N3O3/c1-2-24-13-22(12-17(24)26)7-9-25(10-8-22)21(28)19-15-4-3-14(11-15)18(19)20(27)23-16-5-6-16/h3-4,14-16,18-19H,2,5-13H2,1H3,(H,23,27)/t14-,15+,18+,19+/m0/s1
InChIKeyJELNKUGRFGFPGT-OSGQAZFXSA-N
MW385.51 g/mol
LogP1.56
Rot. Bonds4

About (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 70751406) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID70751406
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCN1CC2(CCN(C(=O)[C@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@H]3C4)CC2)CC1=O
InChIInChI=1S/C22H31N3O3/c1-2-24-13-22(12-17(24)26)7-9-25(10-8-22)21(28)19-15-4-3-14(11-15)18(19)20(27)23-16-5-6-16/h3-4,14-16,18-19H,2,5-13H2,1H3,(H,23,27)/t14-,15+,18+,19+/m0/s1
InChIKeyJELNKUGRFGFPGT-OSGQAZFXSA-N
XLogP1.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 70751406) is (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN1CC2(CCN(C(=O)[C@H]3[C@H](C(=O)NC4CC4)[C@H]4C=C[C@@H]3C4)CC2)CC1=O.
What is the InChIKey of (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is JELNKUGRFGFPGT-OSGQAZFXSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-24-13-22(12-17(24)26)7-9-25(10-8-22)21(28)19-15-4-3-14(11-15)18(19)20(27)23-16-5-6-16/h3-4,14-16,18-19H,2,5-13H2,1H3,(H,23,27)/t14-,15+,18+,19+/m0/s1.
What are the key properties of (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-N-cyclopropyl-3-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 70751406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).