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

C22H17Cl2N — CID 11887897

IUPAC(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2
InChIInChI=1S/C22H17Cl2N/c23-14-11-19-16-8-4-10-18(16)21(25-22(19)20(24)12-14)17-9-3-6-13-5-1-2-7-15(13)17/h1-9,11-12,16,18,21,25H,10H2/t16-,18+,21+/m0/s1
InChIKeyAKQYZGHKHSPZIM-YRISNDGFSA-N
MW366.29 g/mol
LogP6.97
Rot. Bonds1

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

(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11887897) has the molecular formula C22H17Cl2N and a molecular weight of 366.29 g/mol. Its IUPAC name is (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID11887897
Molecular FormulaC22H17Cl2N
Molecular Weight366.29 g/mol
Exact Mass365.07
IUPAC Name(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2
InChIInChI=1S/C22H17Cl2N/c23-14-11-19-16-8-4-10-18(16)21(25-22(19)20(24)12-14)17-9-3-6-13-5-1-2-7-15(13)17/h1-9,11-12,16,18,21,25H,10H2/t16-,18+,21+/m0/s1
InChIKeyAKQYZGHKHSPZIM-YRISNDGFSA-N
XLogP6.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 56.97
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,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171414
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
(3aS,4R,9bS)-6,8-dichloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6566466
[(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
6,8-dimethyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239190
(3aR,4S,9bS)-8-bromo-6-fluoro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26478725
(3aR,4S,9bR)-8-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157838
(3aR,4R,9bR)-6,8-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6936670
9-chloro-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3787889
(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11900891

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11887897) is (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc13)N2.
What is the InChIKey of (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is AKQYZGHKHSPZIM-YRISNDGFSA-N. The full InChI is InChI=1S/C22H17Cl2N/c23-14-11-19-16-8-4-10-18(16)21(25-22(19)20(24)12-14)17-9-3-6-13-5-1-2-7-15(13)17/h1-9,11-12,16,18,21,25H,10H2/t16-,18+,21+/m0/s1.
What are the key properties of (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 366.29 g/mol, XLogP of 6.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-6,8-dichloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11887897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).