(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline

C13H17N — CID 54082293

IUPAC(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline
SMILESC1=CC2CC3=NCCC[C@H]3C[C@@H]2C=C1
InChIInChI=1S/C13H17N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-2,4-5,10-12H,3,6-9H2/t10-,11?,12-/m0/s1
InChIKeyMNYOVPHNJCJRCM-PRWSFJOGSA-N
MW187.29 g/mol
LogP2.99
Rot. Bonds

About (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline

(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline (PubChem CID 54082293) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline.

Molecular Properties

Compound Name(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline
PubChem CID54082293
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline
SMILESC1=CC2CC3=NCCC[C@H]3C[C@@H]2C=C1
InChIInChI=1S/C13H17N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-2,4-5,10-12H,3,6-9H2/t10-,11?,12-/m0/s1
InChIKeyMNYOVPHNJCJRCM-PRWSFJOGSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline with MolForge

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Related Compounds

2,3,4,4a,5,5a,9a,10-Octahydrobenzo[g]quinoline
CID 54082294
N,6-dimethyl-3,4,4a,8a-tetrahydro-2H-naphthalen-1-imine
CID 20827637
1,4,6,6a,10a,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 53805899
1,2,3,5,6,6a,10a,10b-Octahydrobenzo[f]quinoline
CID 53959657
1,2,3,4,8a,9,9a,10a-Octahydroacridine
CID 54052890
3,3a,4,4a,8a,9-hexahydro-2H-benzo[f]indole
CID 54099942
10-Azatricyclo[7.3.1.02,7]trideca-3,5,9-triene
CID 54134840
2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
CID 57068399
2,3,3a,7,9,9b-Hexahydrobenzo[de]quinolin-8-imine
CID 57258148
1,2,3,4,6,7,8,10b-Octahydrophenanthridine
CID 57323299
7-(1-Cyclohexa-2,4-dien-1-yl-3-methylbutyl)-4-cyclohex-2-en-1-yl-2,8-dimethyl-3,4,4a,7,8,8a-hexahydroquinoline
CID 68332254
(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
CID 70587683

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline?
The IUPAC name of (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline (CID 54082293) is (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline.
What is the SMILES notation for (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline?
The canonical SMILES for (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline is C1=CC2CC3=NCCC[C@H]3C[C@@H]2C=C1.
What is the InChIKey of (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline?
The InChIKey is MNYOVPHNJCJRCM-PRWSFJOGSA-N. The full InChI is InChI=1S/C13H17N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-2,4-5,10-12H,3,6-9H2/t10-,11?,12-/m0/s1.
What are the key properties of (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline?
(4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline has a molecular weight of 187.29 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-2,3,4,4a,5,5a,9a,10-octahydrobenzo[g]quinoline is sourced from PubChem (CID 54082293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).