6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C18H35N — CID 59918176

IUPAC6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1C2CNCCC2CC(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C18H35N/c1-12-14-11-19-9-8-13(14)10-15(17(2,3)4)16(12)18(5,6)7/h12-16,19H,8-11H2,1-7H3
InChIKeyMSSJZTGHALTECL-UHFFFAOYSA-N
MW265.48 g/mol
LogP4.58
Rot. Bonds

About 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 59918176) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID59918176
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1C2CNCCC2CC(C(C)(C)C)C1C(C)(C)C
InChIInChI=1S/C18H35N/c1-12-14-11-19-9-8-13(14)10-15(17(2,3)4)16(12)18(5,6)7/h12-16,19H,8-11H2,1-7H3
InChIKeyMSSJZTGHALTECL-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

4-tert-butyl-3-cyclopentylpiperidine
CID 112570800
(1R,6S,8R)-3-azabicyclo[4.2.0]octan-8-amine
CID 22862086
3-tert-butyl-4-methoxypiperidine
CID 117236477
3-(3-methylcyclohexyl)piperidin-4-ol
CID 114451939
4-(4-tert-butylcyclohexyl)-3-methylpiperidine
CID 104576146
2-tert-butyl-1,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59655988
7-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine
CID 143686108
(4aS,7S,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridin-7-ol
CID 155904641
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
4-(4-tert-butylcyclohexyl)-3-cyclopentylpiperidine
CID 104576151
(4aR,7R)-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 167133847
3-cyclohexyl-4-methylpiperidine
CID 84718579

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 59918176) is 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC1C2CNCCC2CC(C(C)(C)C)C1C(C)(C)C.
What is the InChIKey of 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is MSSJZTGHALTECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N/c1-12-14-11-19-9-8-13(14)10-15(17(2,3)4)16(12)18(5,6)7/h12-16,19H,8-11H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 265.48 g/mol, XLogP of 4.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 59918176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).