1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline

C21H25NO — CID 14004813

IUPAC1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
SMILESCOc1cccc2c1CC1CCCN(Cc3ccccc3)C1C2
InChIInChI=1S/C21H25NO/c1-23-21-11-5-9-17-14-20-18(13-19(17)21)10-6-12-22(20)15-16-7-3-2-4-8-16/h2-5,7-9,11,18,20H,6,10,12-15H2,1H3
InChIKeyFRKQRRZHLQYHCB-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.07
Rot. Bonds3

About 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline

1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline (PubChem CID 14004813) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline.

Molecular Properties

Compound Name1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
PubChem CID14004813
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
SMILESCOc1cccc2c1CC1CCCN(Cc3ccccc3)C1C2
InChIInChI=1S/C21H25NO/c1-23-21-11-5-9-17-14-20-18(13-19(17)21)10-6-12-22(20)15-16-7-3-2-4-8-16/h2-5,7-9,11,18,20H,6,10,12-15H2,1H3
InChIKeyFRKQRRZHLQYHCB-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline?
The IUPAC name of 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline (CID 14004813) is 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline.
What is the SMILES notation for 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline?
The canonical SMILES for 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline is COc1cccc2c1CC1CCCN(Cc3ccccc3)C1C2.
What is the InChIKey of 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline?
The InChIKey is FRKQRRZHLQYHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-23-21-11-5-9-17-14-20-18(13-19(17)21)10-6-12-22(20)15-16-7-3-2-4-8-16/h2-5,7-9,11,18,20H,6,10,12-15H2,1H3.
What are the key properties of 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline?
1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline has a molecular weight of 307.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline is sourced from PubChem (CID 14004813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).