(1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C29H32N4O3 — CID 167425197

IUPAC(1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESN#CC(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H]1C[C@]13CCc1ccccc13)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C29H32N4O3/c30-14-20(12-19-8-10-31-26(19)34)32-27(35)25-24-18-6-5-17(11-18)21(24)15-33(25)28(36)23-13-29(23)9-7-16-3-1-2-4-22(16)29/h1-6,17-21,23-25H,7-13,15H2,(H,31,34)(H,32,35)/t17-,18+,19+,20?,21-,23+,24+,25+,29+/m1/s1
InChIKeyCINYQVZBBYHNEU-SNAFTYDMSA-N
MW484.60 g/mol
LogP2.07
Rot. Bonds5

About (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167425197) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167425197
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESN#CC(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H]1C[C@]13CCc1ccccc13)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C29H32N4O3/c30-14-20(12-19-8-10-31-26(19)34)32-27(35)25-24-18-6-5-17(11-18)21(24)15-33(25)28(36)23-13-29(23)9-7-16-3-1-2-4-22(16)29/h1-6,17-21,23-25H,7-13,15H2,(H,31,34)(H,32,35)/t17-,18+,19+,20?,21-,23+,24+,25+,29+/m1/s1
InChIKeyCINYQVZBBYHNEU-SNAFTYDMSA-N
XLogP2.07
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

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Related Compounds

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[3,3-dimethyl-2-[(1-methylcyclopropanecarbonyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167425081
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466464
(1S,2S,3S,6R,7R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 171579210
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylpent-4-ynoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424854
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-4-methoxy-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466397
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466557
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(1-methyl-3-oxopyrazolidin-4-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466463
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-(6-oxo-2-oxa-5-azaspiro[3.4]octan-7-yl)ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167425133
(1S,2R,3S,6R,7S,9R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-9-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 175840821
[1-[(1S,2R,3S,6R,7S,9R)-3-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 174207464
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175928487
(1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164555

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167425197) is (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is N#CC(C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H]1C[C@]13CCc1ccccc13)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is CINYQVZBBYHNEU-SNAFTYDMSA-N. The full InChI is InChI=1S/C29H32N4O3/c30-14-20(12-19-8-10-31-26(19)34)32-27(35)25-24-18-6-5-17(11-18)21(24)15-33(25)28(36)23-13-29(23)9-7-16-3-1-2-4-22(16)29/h1-6,17-21,23-25H,7-13,15H2,(H,31,34)(H,32,35)/t17-,18+,19+,20?,21-,23+,24+,25+,29+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
(1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167425197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).