(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C12H23N — CID 59913049

IUPAC(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC(C)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChIInChI=1S/C12H23N/c1-9(2)12-7-10-5-3-4-6-11(10)8-13-12/h9-13H,3-8H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyMDVINVXZFSDRCH-TUAOUCFPSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds1

About (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 59913049) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID59913049
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC(C)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1
InChIInChI=1S/C12H23N/c1-9(2)12-7-10-5-3-4-6-11(10)8-13-12/h9-13H,3-8H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyMDVINVXZFSDRCH-TUAOUCFPSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline with MolForge

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Related Compounds

2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)propanoic acid
CID 70354997
methanol;3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 168977897
2-cyclohexyl-1-methyl-5-propan-2-ylpiperazine
CID 64840220
(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine
CID 59459275
4-chloro-2-propan-2-ylpyrrolidine
CID 57194376
4,5-dimethyl-2-propan-2-ylpiperidine
CID 59968909
(7aS)-3-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine
CID 154934002
3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 154601200
(2S)-2-propan-2-ylpiperidine
CID 7022854
3-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 22981542
2-propan-2-yl-4-propan-2-yloxypyrrolidine
CID 102568611
(2R,4S)-2-propan-2-yl-4-(trifluoromethyl)pyrrolidine
CID 96744744

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 59913049) is (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC(C)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1.
What is the InChIKey of (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is MDVINVXZFSDRCH-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)12-7-10-5-3-4-6-11(10)8-13-12/h9-13H,3-8H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 181.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 59913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).