3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline

C23H29NO — CID 70510282

IUPAC3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline
SMILESCCC12CCN(Cc3ccccc3)CC1CCc1ccc(OC)cc12
InChIInChI=1S/C23H29NO/c1-3-23-13-14-24(16-18-7-5-4-6-8-18)17-20(23)11-9-19-10-12-21(25-2)15-22(19)23/h4-8,10,12,15,20H,3,9,11,13-14,16-17H2,1-2H3
InChIKeyLKFLPBCZPNIFHZ-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.81
Rot. Bonds4

About 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline

3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline (PubChem CID 70510282) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline
PubChem CID70510282
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline
SMILESCCC12CCN(Cc3ccccc3)CC1CCc1ccc(OC)cc12
InChIInChI=1S/C23H29NO/c1-3-23-13-14-24(16-18-7-5-4-6-8-18)17-20(23)11-9-19-10-12-21(25-2)15-22(19)23/h4-8,10,12,15,20H,3,9,11,13-14,16-17H2,1-2H3
InChIKeyLKFLPBCZPNIFHZ-UHFFFAOYSA-N
XLogP4.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(4aR,9aS)-4a-ethyl-6-methoxy-2-(2-phenylethyl)-1,3,4,9a-tetrahydro-[1]benzofuro[2,3-c]pyridine
CID 14570204
10b-ethyl-3-hexyl-9-methoxy-4-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline
CID 70510651
1'-[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 15163149
15-benzyl-6-methoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7,10-tetraene
CID 67423232
(1S,13R)-1,13-diethyl-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 90679103
N-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-7-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 11675797
(4aS,8aR)-2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 40562487
2-benzyl-4a-chloro-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 3396845
(4aR,7aR)-2-benzyl-4a-hydroxy-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridin-5-one
CID 10776768
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 91841165
(1S,9R,13R)-1-ethyl-4-methoxy-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 71167641

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline?
The IUPAC name of 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline (CID 70510282) is 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline.
What is the SMILES notation for 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline?
The canonical SMILES for 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline is CCC12CCN(Cc3ccccc3)CC1CCc1ccc(OC)cc12.
What is the InChIKey of 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline?
The InChIKey is LKFLPBCZPNIFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-3-23-13-14-24(16-18-7-5-4-6-8-18)17-20(23)11-9-19-10-12-21(25-2)15-22(19)23/h4-8,10,12,15,20H,3,9,11,13-14,16-17H2,1-2H3.
What are the key properties of 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline?
3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline has a molecular weight of 335.49 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-10b-ethyl-9-methoxy-1,2,4,4a,5,6-hexahydrobenzo[f]isoquinoline is sourced from PubChem (CID 70510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).