5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C23H41N — CID 126657976

IUPAC5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)(CC1CCC2CN(C(C)(C)C)CC2C1)CC1C2CCCC21
InChIInChI=1S/C23H41N/c1-22(2,3)24-14-17-10-9-16(11-18(17)15-24)12-23(4,5)13-21-19-7-6-8-20(19)21/h16-21H,6-15H2,1-5H3
InChIKeyISRRXNGXQAQWJX-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.99
Rot. Bonds4

About 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 126657976) has the molecular formula C23H41N and a molecular weight of 331.59 g/mol. Its IUPAC name is 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID126657976
Molecular FormulaC23H41N
Molecular Weight331.59 g/mol
Exact Mass331.32
IUPAC Name5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)(CC1CCC2CN(C(C)(C)C)CC2C1)CC1C2CCCC21
InChIInChI=1S/C23H41N/c1-22(2,3)24-14-17-10-9-16(11-18(17)15-24)12-23(4,5)13-21-19-7-6-8-20(19)21/h16-21H,6-15H2,1-5H3
InChIKeyISRRXNGXQAQWJX-UHFFFAOYSA-N
XLogP5.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Related Compounds

(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 174199616
3-tert-butyl-3-azabicyclo[3.2.1]octan-8-ol
CID 43810977
6-(2,2-dimethylpropyl)bicyclo[3.1.0]hexane
CID 140612172
(1R,6S)-8-tert-butyl-8-azabicyclo[4.3.1]decan-10-ol
CID 139039444
3-tert-butyl-3-azabicyclo[3.3.1]nonan-9-amine
CID 43810988
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropane-1,2-diol
CID 175483621
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpropan-2-ol
CID 19985530
(4aR,9aS)-2-tert-butyl-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 177091960
2-tert-butyl-5-[2-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129146261
1-[2-methyl-1-(4-methylcyclohexyl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 173085901
2-tert-butyl-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 154651567

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 126657976) is 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC(C)(CC1CCC2CN(C(C)(C)C)CC2C1)CC1C2CCCC21.
What is the InChIKey of 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is ISRRXNGXQAQWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N/c1-22(2,3)24-14-17-10-9-16(11-18(17)15-24)12-23(4,5)13-21-19-7-6-8-20(19)21/h16-21H,6-15H2,1-5H3.
What are the key properties of 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 331.59 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-bicyclo[3.1.0]hexanyl)-2,2-dimethylpropyl]-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 126657976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).