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

C24H45FN4O2 — CID 162432814

IUPAC2-butylhexyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCCCC(CCCC)COC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NC)CCC2CN1
InChIInChI=1S/C24H45FN4O2/c1-4-6-8-18(9-7-5-2)17-31-23(30)21-14-20-15-24(25,12-10-19(20)16-28-21)13-11-22(26)29-27-3/h18-21,27-28H,4-17H2,1-3H3,(H2,26,29)/t19?,20?,21?,24-/m0/s1
InChIKeyKCFPJWRSMVFUCG-HFHBMHTISA-N
MW440.65 g/mol
LogP4.28
Rot. Bonds13

About 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

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 (PubChem CID 162432814) has the molecular formula C24H45FN4O2 and a molecular weight of 440.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-butylhexyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID162432814
Molecular FormulaC24H45FN4O2
Molecular Weight440.65 g/mol
Exact Mass440.35
IUPAC Name2-butylhexyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCCCC(CCCC)COC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NC)CCC2CN1
InChIInChI=1S/C24H45FN4O2/c1-4-6-8-18(9-7-5-2)17-31-23(30)21-14-20-15-24(25,12-10-19(20)16-28-21)13-11-22(26)29-27-3/h18-21,27-28H,4-17H2,1-3H3,(H2,26,29)/t19?,20?,21?,24-/m0/s1
InChIKeyKCFPJWRSMVFUCG-HFHBMHTISA-N
XLogP4.28
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-butylhexyl (6S)-6-[(3Z)-3-amino-3-(methylhydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CCCC)COC(=O)C1CC2C[C@@](F)(CC/C(N)=N/NC)CCC2CN1.
What is the InChIKey of 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?
The InChIKey is KCFPJWRSMVFUCG-HFHBMHTISA-N. The full InChI is InChI=1S/C24H45FN4O2/c1-4-6-8-18(9-7-5-2)17-31-23(30)21-14-20-15-24(25,12-10-19(20)16-28-21)13-11-22(26)29-27-3/h18-21,27-28H,4-17H2,1-3H3,(H2,26,29)/t19?,20?,21?,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.65 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162432814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).