ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate

C20H29N3O3 — CID 166418218

IUPACethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate
SMILESC#CCCC1(CCC(=O)N2CCC[C@@]3(C(=O)OCC)CCCC[C@H]23)N=N1
InChIInChI=1S/C20H29N3O3/c1-3-5-13-20(21-22-20)14-10-17(24)23-15-8-12-19(18(25)26-4-2)11-7-6-9-16(19)23/h1,16H,4-15H2,2H3/t16-,19-/m0/s1
InChIKeyCWQGYAFWWRNLHY-LPHOPBHVSA-N
MW359.47 g/mol
LogP3.46
Rot. Bonds7

About ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate

ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate (PubChem CID 166418218) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate
PubChem CID166418218
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nameethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate
SMILESC#CCCC1(CCC(=O)N2CCC[C@@]3(C(=O)OCC)CCCC[C@H]23)N=N1
InChIInChI=1S/C20H29N3O3/c1-3-5-13-20(21-22-20)14-10-17(24)23-15-8-12-19(18(25)26-4-2)11-7-6-9-16(19)23/h1,16H,4-15H2,2H3/t16-,19-/m0/s1
InChIKeyCWQGYAFWWRNLHY-LPHOPBHVSA-N
XLogP3.46
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate with MolForge

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
tert-butyl 8-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-azaspiro[4.5]decane-1-carboxylate
CID 166423374
ethyl 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2,3-dihydroindene-1-carboxylate
CID 166408395
(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167800233

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate?
The IUPAC name of ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate (CID 166418218) is ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate?
The canonical SMILES for ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate is C#CCCC1(CCC(=O)N2CCC[C@@]3(C(=O)OCC)CCCC[C@H]23)N=N1.
What is the InChIKey of ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate?
The InChIKey is CWQGYAFWWRNLHY-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-5-13-20(21-22-20)14-10-17(24)23-15-8-12-19(18(25)26-4-2)11-7-6-9-16(19)23/h1,16H,4-15H2,2H3/t16-,19-/m0/s1.
What are the key properties of ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate?
ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aS)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylate is sourced from PubChem (CID 166418218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).