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

C16H23NO — CID 59542415

IUPAC(4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline
SMILESCCOC[C@]12CCCN[C@H]1c1ccccc1CC2
InChIInChI=1S/C16H23NO/c1-2-18-12-16-9-5-11-17-15(16)14-7-4-3-6-13(14)8-10-16/h3-4,6-7,15,17H,2,5,8-12H2,1H3/t15-,16+/m0/s1
InChIKeyAOKPIHCAUJXOGG-JKSUJKDBSA-N
MW245.37 g/mol
LogP3.08
Rot. Bonds3

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

(4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline (PubChem CID 59542415) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline.

Molecular Properties

Compound Name(4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline
PubChem CID59542415
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline
SMILESCCOC[C@]12CCCN[C@H]1c1ccccc1CC2
InChIInChI=1S/C16H23NO/c1-2-18-12-16-9-5-11-17-15(16)14-7-4-3-6-13(14)8-10-16/h3-4,6-7,15,17H,2,5,8-12H2,1H3/t15-,16+/m0/s1
InChIKeyAOKPIHCAUJXOGG-JKSUJKDBSA-N
XLogP3.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.08
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)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline?
The IUPAC name of (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline (CID 59542415) is (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline.
What is the SMILES notation for (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline?
The canonical SMILES for (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline is CCOC[C@]12CCCN[C@H]1c1ccccc1CC2.
What is the InChIKey of (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline?
The InChIKey is AOKPIHCAUJXOGG-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-18-12-16-9-5-11-17-15(16)14-7-4-3-6-13(14)8-10-16/h3-4,6-7,15,17H,2,5,8-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline?
(4aR,10bS)-4a-(ethoxymethyl)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline has a molecular weight of 245.37 g/mol, XLogP of 3.08, 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)-2,3,4,5,6,10b-hexahydro-1H-benzo[h]quinoline is sourced from PubChem (CID 59542415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).