(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H18ClNO — CID 29144781

IUPAC(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]32)c1
InChIInChI=1S/C19H18ClNO/c1-22-13-6-2-5-12(11-13)18-15-8-3-7-14(15)16-9-4-10-17(20)19(16)21-18/h2-7,9-11,14-15,18,21H,8H2,1H3/t14-,15-,18+/m1/s1
InChIKeyXZYWAYCGNIDIAL-RKVPGOIHSA-N
MW311.81 g/mol
LogP5.18
Rot. Bonds2

About (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29144781) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29144781
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]32)c1
InChIInChI=1S/C19H18ClNO/c1-22-13-6-2-5-12(11-13)18-15-8-3-7-14(15)16-9-4-10-17(20)19(16)21-18/h2-7,9-11,14-15,18,21H,8H2,1H3/t14-,15-,18+/m1/s1
InChIKeyXZYWAYCGNIDIAL-RKVPGOIHSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.81
LogP ≤ 55.18
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,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)-6-propan-2-yloxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244036
4-(6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17238194
6-chloro-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242820
4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2980676
(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 94842623
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27136786
(3aR,4R,9bS)-8-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40718484
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165461
(3aS,4R,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6550130
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768
(3aR,4S,9bS)-8-bromo-6-fluoro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6547242
6,9-dimethoxy-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243948

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29144781) is (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cccc([C@@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@H]32)c1.
What is the InChIKey of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is XZYWAYCGNIDIAL-RKVPGOIHSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-22-13-6-2-5-12(11-13)18-15-8-3-7-14(15)16-9-4-10-17(20)19(16)21-18/h2-7,9-11,14-15,18,21H,8H2,1H3/t14-,15-,18+/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 311.81 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-chloro-4-(3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29144781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).