(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15Cl2N — CID 29146008

IUPAC(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C18H15Cl2N/c19-12-9-15(20)17-13-7-4-8-14(13)18(21-16(17)10-12)11-5-2-1-3-6-11/h1-7,9-10,13-14,18,21H,8H2/t13-,14+,18-/m1/s1
InChIKeyLWIDLNZVULCAGW-QWQRMKEZSA-N
MW316.23 g/mol
LogP5.82
Rot. Bonds1

About (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29146008) has the molecular formula C18H15Cl2N and a molecular weight of 316.23 g/mol. Its IUPAC name is (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29146008
Molecular FormulaC18H15Cl2N
Molecular Weight316.23 g/mol
Exact Mass315.06
IUPAC Name(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21
InChIInChI=1S/C18H15Cl2N/c19-12-9-15(20)17-13-7-4-8-14(13)18(21-16(17)10-12)11-5-2-1-3-6-11/h1-7,9-10,13-14,18,21H,8H2/t13-,14+,18-/m1/s1
InChIKeyLWIDLNZVULCAGW-QWQRMKEZSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.82
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'}

Analyze (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244208
(3aS,4R,9bS)-7,9-dichloro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26090571
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2948281
7,9-dichloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242015
7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239978
(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1313313
7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242172
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
CID 17236728
(3aR,4S,9bR)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6361130
4-(3-chlorophenyl)-7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17238547
(3aR,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160307
(3aS,4R,9bS)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126160321

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29146008) is (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cc(Cl)c2c(c1)N[C@H](c1ccccc1)[C@H]1CC=C[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is LWIDLNZVULCAGW-QWQRMKEZSA-N. The full InChI is InChI=1S/C18H15Cl2N/c19-12-9-15(20)17-13-7-4-8-14(13)18(21-16(17)10-12)11-5-2-1-3-6-11/h1-7,9-10,13-14,18,21H,8H2/t13-,14+,18-/m1/s1.
What are the key properties of (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 316.23 g/mol, XLogP of 5.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29146008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).