1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane

C20H44N2 — CID 143167728

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane
SMILESC1CCC2CNCCC2C1.C1CCCNCC1.CC.CCC
InChIInChI=1S/C9H17N.C6H13N.C3H8.C2H6/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-7-5-3-1;1-3-2;1-2/h8-10H,1-7H2;7H,1-6H2;3H2,1-2H3;1-2H3
InChIKeyLQLBOGBNFXQLPO-UHFFFAOYSA-N
MW312.59 g/mol
LogP5.38
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane (PubChem CID 143167728) has the molecular formula C20H44N2 and a molecular weight of 312.59 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane
PubChem CID143167728
Molecular FormulaC20H44N2
Molecular Weight312.59 g/mol
Exact Mass312.35
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane
SMILESC1CCC2CNCCC2C1.C1CCCNCC1.CC.CCC
InChIInChI=1S/C9H17N.C6H13N.C3H8.C2H6/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-7-5-3-1;1-3-2;1-2/h8-10H,1-7H2;7H,1-6H2;3H2,1-2H3;1-2H3
InChIKeyLQLBOGBNFXQLPO-UHFFFAOYSA-N
XLogP5.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;ethane
CID 142260650
(4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[c]pyridine
CID 92720083
(4aS,10aR)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrocycloocta[c]pyridine
CID 164752917
bis(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline);silane
CID 158507793
(3S)-3-cyclohexylpiperidine
CID 7016473
2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;hydrochloride
CID 131638052
(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethane;propane
CID 144941558
3-cyclohexylpyrrolidine;methanethioamide
CID 161183886
5-cyclohexyl-3-ethylazepane
CID 22627824
ethane;propane;pyrrolidine
CID 91102166
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
(8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;formic acid
CID 143297207

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane (CID 143167728) is 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane is C1CCC2CNCCC2C1.C1CCCNCC1.CC.CCC.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane?
The InChIKey is LQLBOGBNFXQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C6H13N.C3H8.C2H6/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-6-7-5-3-1;1-3-2;1-2/h8-10H,1-7H2;7H,1-6H2;3H2,1-2H3;1-2H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane?
1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane has a molecular weight of 312.59 g/mol, XLogP of 5.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;azepane;ethane;propane is sourced from PubChem (CID 143167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).