7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole

C16H20N2 — CID 123908900

IUPAC7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole
SMILESCCC1=NC2C=C(C3=CN=CCC3)C=CCC2C1
InChIInChI=1S/C16H20N2/c1-2-15-9-13-6-3-5-12(10-16(13)18-15)14-7-4-8-17-11-14/h3,5,8,10-11,13,16H,2,4,6-7,9H2,1H3
InChIKeyCJABIIPMXWFVMF-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.86
Rot. Bonds2

About 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole

7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole (PubChem CID 123908900) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole.

Molecular Properties

Compound Name7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole
PubChem CID123908900
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole
SMILESCCC1=NC2C=C(C3=CN=CCC3)C=CCC2C1
InChIInChI=1S/C16H20N2/c1-2-15-9-13-6-3-5-12(10-16(13)18-15)14-7-4-8-17-11-14/h3,5,8,10-11,13,16H,2,4,6-7,9H2,1H3
InChIKeyCJABIIPMXWFVMF-UHFFFAOYSA-N
XLogP3.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-N-(6-ethyl-4,5-dimethyl-2H-azepin-2-yl)-6-methylcyclohex-2-en-1-imine
CID 91016536
N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine
CID 91161503
N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine
CID 123309080
N-(5-methyl-2-prop-1-enylcyclohex-2-en-1-yl)ethanimine
CID 123440293
4-propyl-3a,7a-dihydro-3H-indole
CID 123854475
3,5-dimethyl-2-[(Z)-3-methylidenepent-1-enyl]-2,3,4,5-tetrahydropyridine
CID 132149872
3,8-dimethyl-6,7,8,9-tetrahydro-3H-1-benzazepine
CID 141815182
ethane;2-ethyl-6-methyl-3a,7a-dihydro-3H-indole
CID 142020170
ethane;3-[[2-[(E)-2-(4-methylcyclopenta-1,3-dien-1-yl)ethenyl]-2H-pyrrol-5-yl]methyl]-2,3-dihydropyridine
CID 142259552
(Z)-2-[8-(2-cyclohexylethyl)-3a,6-dihydrocyclohepta[b]pyrrol-3-yl]-N-ethylbut-2-en-1-imine;ethane
CID 143755945
N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine;ethane
CID 144734935
6-Heptan-4-yl-3,8-dihydrocyclohepta[b]pyrrole
CID 166650839

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole?
The IUPAC name of 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole (CID 123908900) is 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole.
What is the SMILES notation for 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole?
The canonical SMILES for 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole is CCC1=NC2C=C(C3=CN=CCC3)C=CCC2C1.
What is the InChIKey of 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole?
The InChIKey is CJABIIPMXWFVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-2-15-9-13-6-3-5-12(10-16(13)18-15)14-7-4-8-17-11-14/h3,5,8,10-11,13,16H,2,4,6-7,9H2,1H3.
What are the key properties of 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole?
7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole has a molecular weight of 240.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydropyridin-5-yl)-2-ethyl-3,3a,4,8a-tetrahydrocyclohepta[b]pyrrole is sourced from PubChem (CID 123908900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).