(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14Cl2IN — CID 100910993

IUPAC(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cccc([C@@H]2Nc3c(I)cccc3[C@@H]3C=CC[C@@H]32)c1Cl
InChIInChI=1S/C18H14Cl2IN/c19-14-8-2-7-13(16(14)20)17-11-5-1-4-10(11)12-6-3-9-15(21)18(12)22-17/h1-4,6-11,17,22H,5H2/t10-,11+,17-/m1/s1
InChIKeyRPFZUFVCTNLFBZ-VGTOOOLASA-N
MW442.13 g/mol
LogP6.42
Rot. Bonds1

About (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 100910993) has the molecular formula C18H14Cl2IN and a molecular weight of 442.13 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID100910993
Molecular FormulaC18H14Cl2IN
Molecular Weight442.13 g/mol
Exact Mass440.95
IUPAC Name(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cccc([C@@H]2Nc3c(I)cccc3[C@@H]3C=CC[C@@H]32)c1Cl
InChIInChI=1S/C18H14Cl2IN/c19-14-8-2-7-13(16(14)20)17-11-5-1-4-10(11)12-6-3-9-15(21)18(12)22-17/h1-4,6-11,17,22H,5H2/t10-,11+,17-/m1/s1
InChIKeyRPFZUFVCTNLFBZ-VGTOOOLASA-N
XLogP6.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.13
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bS)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422809
(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
(3aS,4R,9bR)-4-(2,4-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7977146
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7977147
(3aS,4S,9bR)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678009
(3aS,4S,9bS)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40544257
7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23770632
(3aR,4S,9bS)-4-(2,3-dichlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656079
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7083513
(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
CID 92847075
(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7069035

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 100910993) is (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cccc([C@@H]2Nc3c(I)cccc3[C@@H]3C=CC[C@@H]32)c1Cl.
What is the InChIKey of (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is RPFZUFVCTNLFBZ-VGTOOOLASA-N. The full InChI is InChI=1S/C18H14Cl2IN/c19-14-8-2-7-13(16(14)20)17-11-5-1-4-10(11)12-6-3-9-15(21)18(12)22-17/h1-4,6-11,17,22H,5H2/t10-,11+,17-/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 442.13 g/mol, XLogP of 6.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(2,3-dichlorophenyl)-6-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 100910993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).