methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate

C16H21NO3 — CID 25178335

IUPACmethyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]2Cc3ccc(OC)cc3C[C@H]21
InChIInChI=1S/C16H21NO3/c1-19-14-6-5-11-8-12-4-3-7-17(16(18)20-2)15(12)10-13(11)9-14/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyPRKMXAXNNVZVSP-SWLSCSKDSA-N
MW275.35 g/mol
LogP2.64
Rot. Bonds1

About methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate

methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate (PubChem CID 25178335) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
PubChem CID25178335
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
SMILESCOC(=O)N1CCC[C@H]2Cc3ccc(OC)cc3C[C@H]21
InChIInChI=1S/C16H21NO3/c1-19-14-6-5-11-8-12-4-3-7-17(16(18)20-2)15(12)10-13(11)9-14/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3/t12-,15+/m0/s1
InChIKeyPRKMXAXNNVZVSP-SWLSCSKDSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4aR,10aS)-7-methoxy-5,5-dimethyl-2,3,4,4a,10,10a-hexahydrobenzo[g]quinolin-1-yl]ethanone
CID 86733859
methyl 2-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)piperidine-1-carboxylate
CID 72885038
1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 87378536
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86842865
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
CID 65321801
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
1-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 90243006
phenyl 3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine-12-carboxylate
CID 22166646
3-cyclohexyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75510543
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
The IUPAC name of methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate (CID 25178335) is methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate.
What is the SMILES notation for methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
The canonical SMILES for methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate is COC(=O)N1CCC[C@H]2Cc3ccc(OC)cc3C[C@H]21.
What is the InChIKey of methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
The InChIKey is PRKMXAXNNVZVSP-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-14-6-5-11-8-12-4-3-7-17(16(18)20-2)15(12)10-13(11)9-14/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate?
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate is sourced from PubChem (CID 25178335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).