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

C17H32FN5O2 — CID 168971627

IUPAC2-methylpropyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCC(C)COC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NN)CCC2CN1
InChIInChI=1S/C17H32FN5O2/c1-11(2)10-25-16(24)14-7-13-8-17(18,5-3-12(13)9-21-14)6-4-15(19)22-23-20/h11-14,21,23H,3-10,20H2,1-2H3,(H2,19,22)/t12?,13?,14?,17-/m0/s1
InChIKeyLEORCRHMXQQXAC-DCKBQRAASA-N
MW357.47 g/mol
LogP1.19
Rot. Bonds7

About 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

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 (PubChem CID 168971627) has the molecular formula C17H32FN5O2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methylpropyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID168971627
Molecular FormulaC17H32FN5O2
Molecular Weight357.47 g/mol
Exact Mass357.25
IUPAC Name2-methylpropyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCC(C)COC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NN)CCC2CN1
InChIInChI=1S/C17H32FN5O2/c1-11(2)10-25-16(24)14-7-13-8-17(18,5-3-12(13)9-21-14)6-4-15(19)22-23-20/h11-14,21,23H,3-10,20H2,1-2H3,(H2,19,22)/t12?,13?,14?,17-/m0/s1
InChIKeyLEORCRHMXQQXAC-DCKBQRAASA-N
XLogP1.19
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NN)CCC2CN1.
What is the InChIKey of 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?
The InChIKey is LEORCRHMXQQXAC-DCKBQRAASA-N. The full InChI is InChI=1S/C17H32FN5O2/c1-11(2)10-25-16(24)14-7-13-8-17(18,5-3-12(13)9-21-14)6-4-15(19)22-23-20/h11-14,21,23H,3-10,20H2,1-2H3,(H2,19,22)/t12?,13?,14?,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 357.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168971627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).