methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

C20H20N2O2 — CID 126166407

IUPACmethyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20N2O2/c1-12-13(20(23)24-2)9-10-16-14-6-5-7-15(14)19(22-18(12)16)17-8-3-4-11-21-17/h3-6,8-11,14-15,19,22H,7H2,1-2H3/t14-,15-,19+/m1/s1
InChIKeySQUCJERBCKRZFQ-CLCXKQKWSA-N
MW320.39 g/mol
LogP4.00
Rot. Bonds2

About methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate

methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (PubChem CID 126166407) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
PubChem CID126166407
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Namemethyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1C)N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C20H20N2O2/c1-12-13(20(23)24-2)9-10-16-14-6-5-7-15(14)19(22-18(12)16)17-8-3-4-11-21-17/h3-6,8-11,14-15,19,22H,7H2,1-2H3/t14-,15-,19+/m1/s1
InChIKeySQUCJERBCKRZFQ-CLCXKQKWSA-N
XLogP4.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate with MolForge

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Related Compounds

methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126157546
methyl (3aR,4S,9bR)-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126178882
methyl (3aS,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126171038
methyl (3aS,4S,9bR)-4-(4-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126167254
methyl 4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 44754737
methyl (3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 124677906
(3aR,4S,9bS)-6-fluoro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6543451
methyl (3aS,4R,9bR)-4-(2-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 6559759
methyl (4S)-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 21229991
methyl 4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 3136938
methyl (3aR,4S,9bR)-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7433759
methyl (3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7214719

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The IUPAC name of methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate (CID 126166407) is methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The canonical SMILES for methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is COC(=O)c1ccc2c(c1C)N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
The InChIKey is SQUCJERBCKRZFQ-CLCXKQKWSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-13(20(23)24-2)9-10-16-14-6-5-7-15(14)19(22-18(12)16)17-8-3-4-11-21-17/h3-6,8-11,14-15,19,22H,7H2,1-2H3/t14-,15-,19+/m1/s1.
What are the key properties of methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate?
methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate is sourced from PubChem (CID 126166407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).