2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine

C19H34N2 — CID 123216341

IUPAC2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESCCCCC1CC2CN(C3CCCC=CC3C)CCC2N1
InChIInChI=1S/C19H34N2/c1-3-4-9-17-13-16-14-21(12-11-18(16)20-17)19-10-7-5-6-8-15(19)2/h6,8,15-20H,3-5,7,9-14H2,1-2H3
InChIKeyVIMJCBPYZIAVNW-UHFFFAOYSA-N
MW290.50 g/mol
LogP3.97
Rot. Bonds4

About 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine

2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 123216341) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID123216341
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESCCCCC1CC2CN(C3CCCC=CC3C)CCC2N1
InChIInChI=1S/C19H34N2/c1-3-4-9-17-13-16-14-21(12-11-18(16)20-17)19-10-7-5-6-8-15(19)2/h6,8,15-20H,3-5,7,9-14H2,1-2H3
InChIKeyVIMJCBPYZIAVNW-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5R,8R,8aS)-5-[(Z)-hept-4-enyl]-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10998976
(3R,5R,6S,8S,8aR)-3-[(1E)-hepta-1,6-dienyl]-6,8-dimethyl-5-(2-methylprop-2-enyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 134951821
(5R,8R,8aS)-8-Methyl-5-((Z)-non-4-en-1-yl)octahydroindolizine
CID 91716153
(5R,8R,8aS)-5-((Z)-Hept-4-en-1-yl)-8-methyloctahydroindolizine
CID 91716156
(5R,6R,8R,8aS)-5-((Z)-Hex-3-en-1-yl)-6,8-dimethyloctahydroindolizine
CID 91721269
1,7-di(cyclohex-2-en-1-yl)-N-(3-piperidin-1-ylpropyl)heptan-4-amine
CID 68124406
(6Z,9Z,28Z,31Z)-N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
CID 71554278
N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
CID 78109870
2-ethyl-8-[(E)-hex-3-en-2-yl]-9-methylazonan-5-amine
CID 138564076
N-methyl-1-[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-2,3,3a,4,7,7a-hexahydroindol-3-yl]methanamine
CID 139547589
(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane
CID 140783683
Ethane;1-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 144327125

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 123216341) is 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is CCCCC1CC2CN(C3CCCC=CC3C)CCC2N1.
What is the InChIKey of 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is VIMJCBPYZIAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-3-4-9-17-13-16-14-21(12-11-18(16)20-17)19-10-7-5-6-8-15(19)2/h6,8,15-20H,3-5,7,9-14H2,1-2H3.
What are the key properties of 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 290.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(2-methylcyclohept-3-en-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123216341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).