(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C60H115N5 — CID 158609704

IUPAC(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)N1CCC2CCCCC2C1.CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@@H]2CCCC[C@H]2C1.CC(C)N1CC[C@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/5C12H23N/c5*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h5*10-12H,3-9H2,1-2H3/t2*11-,12+;2*11-,12-;/m1010./s1
InChIKeyHWRHAQYMRTWPMP-PZHPSGARSA-N
MW906.61 g/mol
LogP14.53
Rot. Bonds5

About (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 158609704) has the molecular formula C60H115N5 and a molecular weight of 906.61 g/mol. Its IUPAC name is (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID158609704
Molecular FormulaC60H115N5
Molecular Weight906.61 g/mol
Exact Mass905.92
IUPAC Name(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCC(C)N1CCC2CCCCC2C1.CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@@H]2CCCC[C@H]2C1.CC(C)N1CC[C@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/5C12H23N/c5*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h5*10-12H,3-9H2,1-2H3/t2*11-,12+;2*11-,12-;/m1010./s1
InChIKeyHWRHAQYMRTWPMP-PZHPSGARSA-N
XLogP14.53
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.61
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 158609704) is (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CC(C)N1CCC2CCCCC2C1.CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@@H]2CCCC[C@H]2C1.CC(C)N1CC[C@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is HWRHAQYMRTWPMP-PZHPSGARSA-N. The full InChI is InChI=1S/5C12H23N/c5*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13/h5*10-12H,3-9H2,1-2H3/t2*11-,12+;2*11-,12-;/m1010./s1.
What are the key properties of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 906.61 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 158609704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).