(4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine

C16H24N2 — CID 57177100

IUPAC(4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine
SMILESCCC1CC(N2CC[C@H]3C=CC[C@H]3C2)=CN=C1C
InChIInChI=1S/C16H24N2/c1-3-13-9-16(10-17-12(13)2)18-8-7-14-5-4-6-15(14)11-18/h4-5,10,13-15H,3,6-9,11H2,1-2H3/t13?,14-,15+/m1/s1
InChIKeyYBMPBSPXNUWTLM-DMJDIKPUSA-N
MW244.38 g/mol
LogP3.62
Rot. Bonds2

About (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine

(4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine (PubChem CID 57177100) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine.

Molecular Properties

Compound Name(4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine
PubChem CID57177100
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine
SMILESCCC1CC(N2CC[C@H]3C=CC[C@H]3C2)=CN=C1C
InChIInChI=1S/C16H24N2/c1-3-13-9-16(10-17-12(13)2)18-8-7-14-5-4-6-15(14)11-18/h4-5,10,13-15H,3,6-9,11H2,1-2H3/t13?,14-,15+/m1/s1
InChIKeyYBMPBSPXNUWTLM-DMJDIKPUSA-N
XLogP3.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)-3,5-dimethyl-piperidin-1-ium;iodide
CID 3487983
N-methyltetrahydroharman
CID 68741157
1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)piperidin-1-ium;iodide
CID 2307153
9-Methyloctahydroindolo[2,3-a]quinolizine
CID 129734677
1-methyl-4-(3H-pyrrol-2-yl)piperidine
CID 58108227
4-(2-methylpropyl)-1-(3H-pyrrol-2-ylmethyl)piperidine
CID 59176366
1-Ethyl-1,2,3,4,6,7,7a,7b-octahydroindolo[2,3-a]quinolizine
CID 70379153
1,2,3,4,6,7,7a,7b-Octahydroindolo[2,3-a]quinolizine
CID 70379185
1-Ethyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
CID 88462183
2-(1-methylpiperidin-4-yl)-5-propan-2-yl-2H-pyrrolo[3,2-b]pyridine
CID 118668628
1,2,3,4,6,7,7a,7b-Octahydroindolo[2,3-a]quinolizine;hydrochloride
CID 145802054
(7aR,7bR)-1,2,3,4,6,7,7a,7b-octahydroindolo[2,3-a]quinolizine
CID 149434880

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine?
The IUPAC name of (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine (CID 57177100) is (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine.
What is the SMILES notation for (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine?
The canonical SMILES for (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine is CCC1CC(N2CC[C@H]3C=CC[C@H]3C2)=CN=C1C.
What is the InChIKey of (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine?
The InChIKey is YBMPBSPXNUWTLM-DMJDIKPUSA-N. The full InChI is InChI=1S/C16H24N2/c1-3-13-9-16(10-17-12(13)2)18-8-7-14-5-4-6-15(14)11-18/h4-5,10,13-15H,3,6-9,11H2,1-2H3/t13?,14-,15+/m1/s1.
What are the key properties of (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine?
(4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine has a molecular weight of 244.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-2-(3-ethyl-2-methyl-3,4-dihydropyridin-5-yl)-1,3,4,4a,7,7a-hexahydrocyclopenta[c]pyridine is sourced from PubChem (CID 57177100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).