formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

C18H25NO2 — CID 174909328

IUPACformic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESCc1ccc(C[C@@H]2NCCC3=C2CCCC3)cc1.O=CO
InChIInChI=1S/C17H23N.CH2O2/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17;2-1-3/h6-9,17-18H,2-5,10-12H2,1H3;1H,(H,2,3)/t17-;/m0./s1
InChIKeyCHISRHWUWPVOPZ-LMOVPXPDSA-N
MW287.40 g/mol
LogP3.47
Rot. Bonds2

About formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline

formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (PubChem CID 174909328) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.

Molecular Properties

Compound Nameformic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
PubChem CID174909328
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameformic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESCc1ccc(C[C@@H]2NCCC3=C2CCCC3)cc1.O=CO
InChIInChI=1S/C17H23N.CH2O2/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17;2-1-3/h6-9,17-18H,2-5,10-12H2,1H3;1H,(H,2,3)/t17-;/m0./s1
InChIKeyCHISRHWUWPVOPZ-LMOVPXPDSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The IUPAC name of formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline (CID 174909328) is formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline.
What is the SMILES notation for formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The canonical SMILES for formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is Cc1ccc(C[C@@H]2NCCC3=C2CCCC3)cc1.O=CO.
What is the InChIKey of formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The InChIKey is CHISRHWUWPVOPZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H23N.CH2O2/c1-13-6-8-14(9-7-13)12-17-16-5-3-2-4-15(16)10-11-18-17;2-1-3/h6-9,17-18H,2-5,10-12H2,1H3;1H,(H,2,3)/t17-;/m0./s1.
What are the key properties of formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline?
formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline has a molecular weight of 287.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S)-1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline is sourced from PubChem (CID 174909328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).