6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

C21H39N5O4 — CID 168971549

IUPAC6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCC(=O)OCCCCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1
InChIInChI=1S/C21H39N5O4/c1-15(27)29-10-4-2-3-5-11-30-21(28)19-13-18-12-16(6-8-17(18)14-24-19)7-9-20(22)25-26-23/h16-19,24,26H,2-14,23H2,1H3,(H2,22,25)
InChIKeyXSEIDKSWGUZAOQ-UHFFFAOYSA-N
MW425.57 g/mol
LogP1.56
Rot. Bonds12

About 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 168971549) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
PubChem CID168971549
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Name6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCC(=O)OCCCCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1
InChIInChI=1S/C21H39N5O4/c1-15(27)29-10-4-2-3-5-11-30-21(28)19-13-18-12-16(6-8-17(18)14-24-19)7-9-20(22)25-26-23/h16-19,24,26H,2-14,23H2,1H3,(H2,22,25)
InChIKeyXSEIDKSWGUZAOQ-UHFFFAOYSA-N
XLogP1.56
TPSA141.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate with MolForge

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Related Compounds

3-(ethylcarbamoyloxy)propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971425
3-[2-(methylamino)acetyl]oxypropyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane
CID 168971413
3-[[2-(methylamino)acetyl]amino]propyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;propane
CID 168971598
(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971580
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
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
(5-ethoxy-5-oxopentyl) (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 177068810
benzyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432845
[(2R)-1-ethoxy-1-oxopropan-2-yl] (3S)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971577
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 59063626

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The IUPAC name of 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (CID 168971549) is 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.
What is the SMILES notation for 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The canonical SMILES for 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is CC(=O)OCCCCCCOC(=O)C1CC2CC(CC/C(N)=N/NN)CCC2CN1.
What is the InChIKey of 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The InChIKey is XSEIDKSWGUZAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-15(27)29-10-4-2-3-5-11-30-21(28)19-13-18-12-16(6-8-17(18)14-24-19)7-9-20(22)25-26-23/h16-19,24,26H,2-14,23H2,1H3,(H2,22,25).
What are the key properties of 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 1.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 168971549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).