acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C20H36FN5O2 — CID 168971573

IUPACacetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESC#C.CCC(CC)OC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NN)CCC2CN1
InChIInChI=1S/C18H34FN5O2.C2H2/c1-3-14(4-2)26-17(25)15-9-13-10-18(19,7-5-12(13)11-22-15)8-6-16(20)23-24-21;1-2/h12-15,22,24H,3-11,21H2,1-2H3,(H2,20,23);1-2H/t12?,13?,15?,18-;/m0./s1
InChIKeyKHHBXZQVCKGWDB-RKQQXJIQSA-N
MW397.54 g/mol
LogP1.97
Rot. Bonds8

About acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 168971573) has the molecular formula C20H36FN5O2 and a molecular weight of 397.54 g/mol. Its IUPAC name is acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameacetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID168971573
Molecular FormulaC20H36FN5O2
Molecular Weight397.54 g/mol
Exact Mass397.29
IUPAC Nameacetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESC#C.CCC(CC)OC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NN)CCC2CN1
InChIInChI=1S/C18H34FN5O2.C2H2/c1-3-14(4-2)26-17(25)15-9-13-10-18(19,7-5-12(13)11-22-15)8-6-16(20)23-24-21;1-2/h12-15,22,24H,3-11,21H2,1-2H3,(H2,20,23);1-2H/t12?,13?,15?,18-;/m0./s1
InChIKeyKHHBXZQVCKGWDB-RKQQXJIQSA-N
XLogP1.97
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-butylhexyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432814
nonyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432823
heptan-4-yl (6S)-8a-amino-6-[(3Z)-3-amino-3-fluoroiminopropyl]-6-fluoro-1,2,3,4,4a,5,7,8-octahydroisoquinoline-3-carboxylate
CID 162432825
ethyl (6S)-6-fluoro-6-(3-iminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432828
2-O-tert-butyl 3-O-ethyl (3S)-6-fluoro-6-[(3Z)-3-hydrazinylidene-3-(2-methylhydrazinyl)propyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 162432842
ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432847
cyclohexylmethyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432851
2-O-tert-butyl 3-O-(2-ethylbutyl) 6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 166923756
octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 166923926
ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 166924095
2-ethylbutyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168971356
2-methylpropyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 168971627

Frequently Asked Questions

What is the IUPAC name of acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 168971573) is acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is C#C.CCC(CC)OC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NN)CCC2CN1.
What is the InChIKey of acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is KHHBXZQVCKGWDB-RKQQXJIQSA-N. The full InChI is InChI=1S/C18H34FN5O2.C2H2/c1-3-14(4-2)26-17(25)15-9-13-10-18(19,7-5-12(13)11-22-15)8-6-16(20)23-24-21;1-2/h12-15,22,24H,3-11,21H2,1-2H3,(H2,20,23);1-2H/t12?,13?,15?,18-;/m0./s1.
What are the key properties of acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 397.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;pentan-3-yl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 168971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).