(4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline

C17H25NO — CID 59542302

IUPAC(4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline
SMILESCCOC[C@]12CCCN[C@@]1(C)c1ccccc1CC2
InChIInChI=1S/C17H25NO/c1-3-19-13-17-10-6-12-18-16(17,2)15-8-5-4-7-14(15)9-11-17/h4-5,7-8,18H,3,6,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyWFGVSCHRUPMNRX-DLBZAZTESA-N
MW259.39 g/mol
LogP3.25
Rot. Bonds3

About (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline

(4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline (PubChem CID 59542302) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline.

Molecular Properties

Compound Name(4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline
PubChem CID59542302
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline
SMILESCCOC[C@]12CCCN[C@@]1(C)c1ccccc1CC2
InChIInChI=1S/C17H25NO/c1-3-19-13-17-10-6-12-18-16(17,2)15-8-5-4-7-14(15)9-11-17/h4-5,7-8,18H,3,6,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyWFGVSCHRUPMNRX-DLBZAZTESA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline?
The IUPAC name of (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline (CID 59542302) is (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline.
What is the SMILES notation for (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline?
The canonical SMILES for (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline is CCOC[C@]12CCCN[C@@]1(C)c1ccccc1CC2.
What is the InChIKey of (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline?
The InChIKey is WFGVSCHRUPMNRX-DLBZAZTESA-N. The full InChI is InChI=1S/C17H25NO/c1-3-19-13-17-10-6-12-18-16(17,2)15-8-5-4-7-14(15)9-11-17/h4-5,7-8,18H,3,6,9-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline?
(4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline has a molecular weight of 259.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-4a-(ethoxymethyl)-10b-methyl-1,2,3,4,5,6-hexahydrobenzo[h]quinoline is sourced from PubChem (CID 59542302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).