(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C23H20ClN — CID 126171414

IUPAC(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(Cl)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C23H20ClN/c1-14-12-16(24)13-21-18-9-5-11-20(18)23(25-22(14)21)19-10-4-7-15-6-2-3-8-17(15)19/h2-10,12-13,18,20,23,25H,11H2,1H3/t18-,20-,23-/m1/s1
InChIKeySZBBPTVFVLCXGA-KKLQWCBXSA-N
MW345.87 g/mol
LogP6.63
Rot. Bonds1

About (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126171414) has the molecular formula C23H20ClN and a molecular weight of 345.87 g/mol. Its IUPAC name is (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126171414
Molecular FormulaC23H20ClN
Molecular Weight345.87 g/mol
Exact Mass345.13
IUPAC Name(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1cc(Cl)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C23H20ClN/c1-14-12-16(24)13-21-18-9-5-11-20(18)23(25-22(14)21)19-10-4-7-15-6-2-3-8-17(15)19/h2-10,12-13,18,20,23,25H,11H2,1H3/t18-,20-,23-/m1/s1
InChIKeySZBBPTVFVLCXGA-KKLQWCBXSA-N
XLogP6.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.87
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11887897
6,8-dimethyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239190
(3aR,4S,9bR)-8-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157838
[(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
CID 26475658
(3aR,4R,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7250520
(3aS,4R,9bS)-8-chloro-6-methyl-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126164240
(3aS,4S,9bR)-8-chloro-4-(3-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159579
(3aS,4R,9bR)-8-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26095596
(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900891
(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26478725
6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3116381
(3aS,4R,9bR)-6,8-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1240341

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126171414) is (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(Cl)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SZBBPTVFVLCXGA-KKLQWCBXSA-N. The full InChI is InChI=1S/C23H20ClN/c1-14-12-16(24)13-21-18-9-5-11-20(18)23(25-22(14)21)19-10-4-7-15-6-2-3-8-17(15)19/h2-10,12-13,18,20,23,25H,11H2,1H3/t18-,20-,23-/m1/s1.
What are the key properties of (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 345.87 g/mol, XLogP of 6.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126171414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).