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

C23H21NO — CID 11900891

IUPAC(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1N[C@@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C23H21NO/c1-25-21-14-6-13-20-17-10-5-12-19(17)22(24-23(20)21)18-11-4-8-15-7-2-3-9-16(15)18/h2-11,13-14,17,19,22,24H,12H2,1H3/t17-,19+,22-/m0/s1
InChIKeySKKQABGIWDFDEH-KPLVRAHFSA-N
MW327.43 g/mol
LogP5.67
Rot. Bonds2

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

(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11900891) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID11900891
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc2c1N[C@@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21
InChIInChI=1S/C23H21NO/c1-25-21-14-6-13-20-17-10-5-12-19(17)22(24-23(20)21)18-11-4-8-15-7-2-3-9-16(15)18/h2-11,13-14,17,19,22,24H,12H2,1H3/t17-,19+,22-/m0/s1
InChIKeySKKQABGIWDFDEH-KPLVRAHFSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.67
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'}

Analyze (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

9-chloro-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3787889
6-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2846871
6-methoxy-4-naphthalen-1-yl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239203
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7069035
6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242820
4-(2-methoxyphenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242867
6,8-dimethyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239190
6-ethoxy-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236305
(3aR,4S,9bR)-4-(3-bromophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6982563
(3aR,4S,9bS)-4-naphthalen-1-yl-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11899082
N-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17239287
(3aR,4S,9bR)-8-chloro-6-methyl-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126171414

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11900891) is (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc2c1N[C@@H](c1cccc3ccccc13)[C@@H]1CC=C[C@H]21.
What is the InChIKey of (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SKKQABGIWDFDEH-KPLVRAHFSA-N. The full InChI is InChI=1S/C23H21NO/c1-25-21-14-6-13-20-17-10-5-12-19(17)22(24-23(20)21)18-11-4-8-15-7-2-3-9-16(15)18/h2-11,13-14,17,19,22,24H,12H2,1H3/t17-,19+,22-/m0/s1.
What are the key properties of (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 327.43 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-6-methoxy-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).