(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H17ClN2 — CID 7304904

IUPAC(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(Cl)cc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C18H17ClN2/c1-11-8-13(19)9-16-14-5-2-6-15(14)18(21-17(11)16)12-4-3-7-20-10-12/h2-5,7-10,14-15,18,21H,6H2,1H3/t14-,15+,18+/m0/s1
InChIKeyKHNWOFQSFYTZKW-HDMKZQKVSA-N
MW296.80 g/mol
LogP4.87
Rot. Bonds1

About (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7304904) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID7304904
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(Cl)cc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C18H17ClN2/c1-11-8-13(19)9-16-14-5-2-6-15(14)18(21-17(11)16)12-4-3-7-20-10-12/h2-5,7-10,14-15,18,21H,6H2,1H3/t14-,15+,18+/m0/s1
InChIKeyKHNWOFQSFYTZKW-HDMKZQKVSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(3aS,4S,9bR)-8-chloro-4-(3-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159579
(3aR,4S,9bR)-8-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157838
(3aR,4S,9bR)-6,8-difluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6964787
(3aS,4S,9bR)-6-chloro-8-nitro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174317
8-bromo-6-fluoro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2947491
(3aS,4R,9bS)-6,9-dichloro-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6977882
(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171414
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
(3aR,4S,9bR)-4-(3-chlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29120341
6-butoxy-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243235
(3aS,4S,9bR)-4-pyridin-3-yl-8-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1085368

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7304904) is (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(Cl)cc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KHNWOFQSFYTZKW-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-11-8-13(19)9-16-14-5-2-6-15(14)18(21-17(11)16)12-4-3-7-20-10-12/h2-5,7-10,14-15,18,21H,6H2,1H3/t14-,15+,18+/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 296.80 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-chloro-6-methyl-4-pyridin-3-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7304904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).