cyclohexylmethyl (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 162432851

IUPACcyclohexylmethyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESNN/N=C(\N)CC[C@@]1(F)CCC2CNC(C(=O)OCC3CCCCC3)CC2C1
InChIInChI=1S/C20H36FN5O2/c21-20(9-7-18(22)25-26-23)8-6-15-12-24-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h14-17,24,26H,1-13,23H2,(H2,22,25)/t15?,16?,17?,20-/m0/s1
InChIKeyWRTDBBLLTUPCIZ-ZHHSLPHTSA-N
MW397.54 g/mol
LogP2.11
Rot. Bonds7

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

cyclohexylmethyl (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 162432851) has the molecular formula C20H36FN5O2 and a molecular weight of 397.54 g/mol. Its IUPAC name is cyclohexylmethyl (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 Namecyclohexylmethyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID162432851
Molecular FormulaC20H36FN5O2
Molecular Weight397.54 g/mol
Exact Mass397.29
IUPAC Namecyclohexylmethyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESNN/N=C(\N)CC[C@@]1(F)CCC2CNC(C(=O)OCC3CCCCC3)CC2C1
InChIInChI=1S/C20H36FN5O2/c21-20(9-7-18(22)25-26-23)8-6-15-12-24-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h14-17,24,26H,1-13,23H2,(H2,22,25)/t15?,16?,17?,20-/m0/s1
InChIKeyWRTDBBLLTUPCIZ-ZHHSLPHTSA-N
XLogP2.11
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.11
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 cyclohexylmethyl (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 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) is cyclohexylmethyl (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 cyclohexylmethyl (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 cyclohexylmethyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is NN/N=C(\N)CC[C@@]1(F)CCC2CNC(C(=O)OCC3CCCCC3)CC2C1.
What is the InChIKey of cyclohexylmethyl (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 WRTDBBLLTUPCIZ-ZHHSLPHTSA-N. The full InChI is InChI=1S/C20H36FN5O2/c21-20(9-7-18(22)25-26-23)8-6-15-12-24-17(10-16(15)11-20)19(27)28-13-14-4-2-1-3-5-14/h14-17,24,26H,1-13,23H2,(H2,22,25)/t15?,16?,17?,20-/m0/s1.
What are the key properties of cyclohexylmethyl (6S)-6-[(3Z)-3-amino-3-(aminohydrazinylidene)propyl]-6-fluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
cyclohexylmethyl (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 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (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 162432851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).