(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

C17H31N5O3 — CID 168971580

IUPAC(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESN/N=C(\N)CCC1CCC2CNC(C(=O)OCCCC(N)=O)CC2C1
InChIInChI=1S/C17H31N5O3/c18-15(22-20)6-4-11-3-5-12-10-21-14(9-13(12)8-11)17(24)25-7-1-2-16(19)23/h11-14,21H,1-10,20H2,(H2,18,22)(H2,19,23)
InChIKeyXTWNECNJLLLLDR-UHFFFAOYSA-N
MW353.47 g/mol
LogP0.20
Rot. Bonds8

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

(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 168971580) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
PubChem CID168971580
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Name(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESN/N=C(\N)CCC1CCC2CNC(C(=O)OCCCC(N)=O)CC2C1
InChIInChI=1S/C17H31N5O3/c18-15(22-20)6-4-11-3-5-12-10-21-14(9-13(12)8-11)17(24)25-7-1-2-16(19)23/h11-14,21H,1-10,20H2,(H2,18,22)(H2,19,23)
InChIKeyXTWNECNJLLLLDR-UHFFFAOYSA-N
XLogP0.20
TPSA145.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-acetyloxyhexyl 6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971549
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
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
(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
[(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
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
CID 67588360
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
(3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 68766849
butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 58092718

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The IUPAC name of (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) is (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.
What is the SMILES notation for (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The canonical SMILES for (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is N/N=C(\N)CCC1CCC2CNC(C(=O)OCCCC(N)=O)CC2C1.
What is the InChIKey of (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The InChIKey is XTWNECNJLLLLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c18-15(22-20)6-4-11-3-5-12-10-21-14(9-13(12)8-11)17(24)25-7-1-2-16(19)23/h11-14,21H,1-10,20H2,(H2,18,22)(H2,19,23).
What are the key properties of (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
(4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 6-[(3Z)-3-amino-3-hydrazinylidenepropyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 168971580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).