1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

C47H89N5 — CID 159949304

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESC.C1CC2CCC(C1)N2.C1CCC2NCCCC2C1.C1NC2CC3CC1CC(C3)C2.CC1(C)CC2CC(C)(CN2)C1.CC12CCC(CNC1)C2(C)C
InChIInChI=1S/C10H17N.2C10H19N.C9H17N.C7H13N.CH4/c1-7-2-9-3-8(1)5-10(4-7)11-6-9;1-9(2)4-8-5-10(3,6-9)7-11-8;1-9(2)8-4-5-10(9,3)7-11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-6-4-5-7(3-1)8-6;/h7-11H,1-6H2;2*8,11H,4-7H2,1-3H3;8-10H,1-7H2;6-8H,1-5H2;1H4
InChIKeyOBXACPKSEFCABA-UHFFFAOYSA-N
MW724.26 g/mol
LogP9.85
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (PubChem CID 159949304) has the molecular formula C47H89N5 and a molecular weight of 724.26 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
PubChem CID159949304
Molecular FormulaC47H89N5
Molecular Weight724.26 g/mol
Exact Mass723.71
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
SMILESC.C1CC2CCC(C1)N2.C1CCC2NCCCC2C1.C1NC2CC3CC1CC(C3)C2.CC1(C)CC2CC(C)(CN2)C1.CC12CCC(CNC1)C2(C)C
InChIInChI=1S/C10H17N.2C10H19N.C9H17N.C7H13N.CH4/c1-7-2-9-3-8(1)5-10(4-7)11-6-9;1-9(2)4-8-5-10(3,6-9)7-11-8;1-9(2)8-4-5-10(9,3)7-11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-6-4-5-7(3-1)8-6;/h7-11H,1-6H2;2*8,11H,4-7H2,1-3H3;8-10H,1-7H2;6-8H,1-5H2;1H4
InChIKeyOBXACPKSEFCABA-UHFFFAOYSA-N
XLogP9.85
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.26
LogP ≤ 59.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;adamantan-1-amine;adamantan-2-amine;3-azabicyclo[3.2.2]nonane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane
CID 157089010
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane
CID 158594874
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;adamantan-1-amine;adamantan-2-amine;3-azabicyclo[3.2.2]nonane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane;1,8,8-trimethyl-6-azabicyclo[3.2.1]octane
CID 158711345
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;3-azabicyclo[3.2.2]nonane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane;1,8,8-trimethyl-6-azabicyclo[3.2.1]octane
CID 158980405
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;3-azabicyclo[3.2.2]nonane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane;1,8,8-trimethyl-6-azabicyclo[3.2.1]octane
CID 160424349
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;adamantan-1-amine;adamantan-2-amine;3-azabicyclo[3.2.2]nonane;3-azabicyclo[3.2.1]octane;6-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane;1,8,8-trimethyl-6-azabicyclo[3.2.1]octane
CID 161713214
1,2,3,4,4a,5,6,7,8,8a-Decahydroquinoline;3-azabicyclo[3.2.1]octane;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 161948053

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane (CID 159949304) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is C.C1CC2CCC(C1)N2.C1CCC2NCCCC2C1.C1NC2CC3CC1CC(C3)C2.CC1(C)CC2CC(C)(CN2)C1.CC12CCC(CNC1)C2(C)C.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
The InChIKey is OBXACPKSEFCABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.2C10H19N.C9H17N.C7H13N.CH4/c1-7-2-9-3-8(1)5-10(4-7)11-6-9;1-9(2)4-8-5-10(3,6-9)7-11-8;1-9(2)8-4-5-10(9,3)7-11-6-8;1-2-6-9-8(4-1)5-3-7-10-9;1-2-6-4-5-7(3-1)8-6;/h7-11H,1-6H2;2*8,11H,4-7H2,1-3H3;8-10H,1-7H2;6-8H,1-5H2;1H4.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane has a molecular weight of 724.26 g/mol, XLogP of 9.85, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;8-azabicyclo[3.2.1]octane;4-azatricyclo[4.3.1.13,8]undecane;methane;1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;1,8,8-trimethyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159949304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).