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

C19H17ClN2O2 — CID 126157546

IUPACmethyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2
InChIInChI=1S/C19H17ClN2O2/c1-24-19(23)13-8-9-14(20)18-16(13)11-5-4-6-12(11)17(22-18)15-7-2-3-10-21-15/h2-5,7-12,17,22H,6H2,1H3/t11-,12-,17+/m1/s1
InChIKeyAUAZTKCYZSUNPY-QFSBIZTOSA-N
MW340.81 g/mol
LogP4.35
Rot. Bonds2

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

methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (PubChem CID 126157546) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
PubChem CID126157546
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Namemethyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
SMILESCOC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2
InChIInChI=1S/C19H17ClN2O2/c1-24-19(23)13-8-9-14(20)18-16(13)11-5-4-6-12(11)17(22-18)15-7-2-3-10-21-15/h2-5,7-12,17,22H,6H2,1H3/t11-,12-,17+/m1/s1
InChIKeyAUAZTKCYZSUNPY-QFSBIZTOSA-N
XLogP4.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.35
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'}

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Launch Full Analysis

Related Compounds

methyl (4S)-6-chloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 5297395
methyl (3aR,4S,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181071
methyl (3aS,4R,9bR)-6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126181067
methyl (3aR,4S,9bR)-6-methyl-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylate
CID 126166407
methyl (3aS,4S,9bR)-6-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 99117268
methyl (3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 126176971
methyl (3aR,4R,9bR)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7323589
methyl (4S)-6-chloro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 5297252
4-[(3aR,4R,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7321520
4-[(3aS,4S,9bR)-6-chloro-9-methoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 99117279
methyl (3aS,4S,9bR)-4-(3-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 99117292
(3aS,4R,9bR)-6-chloro-4-pyridin-2-yl-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164142

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The IUPAC name of methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate (CID 126157546) is methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The canonical SMILES for methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is COC(=O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2.
What is the InChIKey of methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
The InChIKey is AUAZTKCYZSUNPY-QFSBIZTOSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-24-19(23)13-8-9-14(20)18-16(13)11-5-4-6-12(11)17(22-18)15-7-2-3-10-21-15/h2-5,7-12,17,22H,6H2,1H3/t11-,12-,17+/m1/s1.
What are the key properties of methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate?
methyl (3aR,4S,9bR)-6-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 4.35, 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-chloro-4-pyridin-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate is sourced from PubChem (CID 126157546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).