ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H28N2 — CID 144987626

IUPACethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC.CC.CN1CC2CCCNC2C1
InChIInChI=1S/C8H16N2.2C2H6/c1-10-5-7-3-2-4-9-8(7)6-10;2*1-2/h7-9H,2-6H2,1H3;2*1-2H3
InChIKeyPHMKDJDTYFIWBY-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.35
Rot. Bonds

About ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 144987626) has the molecular formula C12H28N2 and a molecular weight of 200.37 g/mol. Its IUPAC name is ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Nameethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID144987626
Molecular FormulaC12H28N2
Molecular Weight200.37 g/mol
Exact Mass200.23
IUPAC Nameethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC.CC.CN1CC2CCCNC2C1
InChIInChI=1S/C8H16N2.2C2H6/c1-10-5-7-3-2-4-9-8(7)6-10;2*1-2/h7-9H,2-6H2,1H3;2*1-2H3
InChIKeyPHMKDJDTYFIWBY-UHFFFAOYSA-N
XLogP2.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 83479743
4-methyl-2,3,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[e][1,4]diazepine
CID 82416478
(4aS,7aS)-6-iodo-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 147493988
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
6,8-dimethyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 83905689
ethane;2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 91339086
6-(1-methylazepan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678465
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 118759759
(3aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 142336980
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine;ethane
CID 142196659

Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 144987626) is ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC.CC.CN1CC2CCCNC2C1.
What is the InChIKey of ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is PHMKDJDTYFIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.2C2H6/c1-10-5-7-3-2-4-9-8(7)6-10;2*1-2/h7-9H,2-6H2,1H3;2*1-2H3.
What are the key properties of ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 200.37 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 144987626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).