methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate

C22H25NO2 — CID 57041512

IUPACmethyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
SMILESCOC(=O)c1cccc2c1CCC1C2CCCN1Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-25-22(24)20-10-5-9-17-18(20)12-13-21-19(17)11-6-14-23(21)15-16-7-3-2-4-8-16/h2-5,7-10,19,21H,6,11-15H2,1H3
InChIKeyQGDHUISNSCGGKR-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.17
Rot. Bonds3

About methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate

methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate (PubChem CID 57041512) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
PubChem CID57041512
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate
SMILESCOC(=O)c1cccc2c1CCC1C2CCCN1Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-25-22(24)20-10-5-9-17-18(20)12-13-21-19(17)11-6-14-23(21)15-16-7-3-2-4-8-16/h2-5,7-10,19,21H,6,11-15H2,1H3
InChIKeyQGDHUISNSCGGKR-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4aS,10bS)-4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
CID 66630752
(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 163741651
4-benzyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 14039984
methyl (1R)-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 124673429
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
2-[(4aS,10bS)-7-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 25178930
methyl 6-(1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-methylpyridine-3-carboxylate
CID 133420760
methyl (1S)-1-amino-2,3-dihydro-1H-indene-4-carboxylate
CID 59505387
methyl 9-benzyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12)-diene-3-carboxylate
CID 15519365
methyl 1-benzyl-2-deuteriopyrrolidine-2-carboxylate
CID 132570943
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate?
The IUPAC name of methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate (CID 57041512) is methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate is COC(=O)c1cccc2c1CCC1C2CCCN1Cc1ccccc1.
What is the InChIKey of methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate?
The InChIKey is QGDHUISNSCGGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-22(24)20-10-5-9-17-18(20)12-13-21-19(17)11-6-14-23(21)15-16-7-3-2-4-8-16/h2-5,7-10,19,21H,6,11-15H2,1H3.
What are the key properties of methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate?
methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7-carboxylate is sourced from PubChem (CID 57041512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).