(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline

C22H27NO2 — CID 163741651

IUPAC(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
SMILESCOc1ccc2c(c1OC)CC[C@H]1C2CCCN1Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-24-21-13-11-17-18-9-6-14-23(15-16-7-4-3-5-8-16)20(18)12-10-19(17)22(21)25-2/h3-5,7-8,11,13,18,20H,6,9-10,12,14-15H2,1-2H3/t18?,20-/m0/s1
InChIKeyLIHJSHDMROABRA-IJHRGXPZSA-N
MW337.46 g/mol
LogP4.40
Rot. Bonds4

About (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline

(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline (PubChem CID 163741651) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline.

Molecular Properties

Compound Name(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
PubChem CID163741651
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
SMILESCOc1ccc2c(c1OC)CC[C@H]1C2CCCN1Cc1ccccc1
InChIInChI=1S/C22H27NO2/c1-24-21-13-11-17-18-9-6-14-23(15-16-7-4-3-5-8-16)20(18)12-10-19(17)22(21)25-2/h3-5,7-8,11,13,18,20H,6,9-10,12,14-15H2,1-2H3/t18?,20-/m0/s1
InChIKeyLIHJSHDMROABRA-IJHRGXPZSA-N
XLogP4.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The IUPAC name of (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline (CID 163741651) is (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline.
What is the SMILES notation for (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The canonical SMILES for (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline is COc1ccc2c(c1OC)CC[C@H]1C2CCCN1Cc1ccccc1.
What is the InChIKey of (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
The InChIKey is LIHJSHDMROABRA-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H27NO2/c1-24-21-13-11-17-18-9-6-14-23(15-16-7-4-3-5-8-16)20(18)12-10-19(17)22(21)25-2/h3-5,7-8,11,13,18,20H,6,9-10,12,14-15H2,1-2H3/t18?,20-/m0/s1.
What are the key properties of (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline?
(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline has a molecular weight of 337.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline is sourced from PubChem (CID 163741651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).