(1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid

C17H26NO5P — CID 175033011

IUPAC(1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid
SMILESCO[C@]1(Cc2ccccc2)NCCC2=C1CCCC2.O=P(O)(O)O
InChIInChI=1S/C17H23NO.H3O4P/c1-19-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-18-17;1-5(2,3)4/h2-4,7-8,18H,5-6,9-13H2,1H3;(H3,1,2,3,4)/t17-;/m0./s1
InChIKeyODMGPGGPZCLIKH-LMOVPXPDSA-N
MW355.37 g/mol
LogP2.51
Rot. Bonds3

About (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid

(1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid (PubChem CID 175033011) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid.

Molecular Properties

Compound Name(1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid
PubChem CID175033011
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name(1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid
SMILESCO[C@]1(Cc2ccccc2)NCCC2=C1CCCC2.O=P(O)(O)O
InChIInChI=1S/C17H23NO.H3O4P/c1-19-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-18-17;1-5(2,3)4/h2-4,7-8,18H,5-6,9-13H2,1H3;(H3,1,2,3,4)/t17-;/m0./s1
InChIKeyODMGPGGPZCLIKH-LMOVPXPDSA-N
XLogP2.51
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid?
The IUPAC name of (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid (CID 175033011) is (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid.
What is the SMILES notation for (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid?
The canonical SMILES for (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid is CO[C@]1(Cc2ccccc2)NCCC2=C1CCCC2.O=P(O)(O)O.
What is the InChIKey of (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid?
The InChIKey is ODMGPGGPZCLIKH-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H23NO.H3O4P/c1-19-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-18-17;1-5(2,3)4/h2-4,7-8,18H,5-6,9-13H2,1H3;(H3,1,2,3,4)/t17-;/m0./s1.
What are the key properties of (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid?
(1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid has a molecular weight of 355.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-benzyl-1-methoxy-3,4,5,6,7,8-hexahydro-2H-isoquinoline;phosphoric acid is sourced from PubChem (CID 175033011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).