7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H21Cl2NO — CID 17239978

IUPAC7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)NC(c1ccc(OCc3ccccc3)cc1)C1CC=CC21
InChIInChI=1S/C25H21Cl2NO/c26-18-13-22(27)24-20-7-4-8-21(20)25(28-23(24)14-18)17-9-11-19(12-10-17)29-15-16-5-2-1-3-6-16/h1-7,9-14,20-21,25,28H,8,15H2
InChIKeyNBJIZZSOUCMFEN-UHFFFAOYSA-N
MW422.36 g/mol
LogP7.40
Rot. Bonds4

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

7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17239978) has the molecular formula C25H21Cl2NO and a molecular weight of 422.36 g/mol. Its IUPAC name is 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17239978
Molecular FormulaC25H21Cl2NO
Molecular Weight422.36 g/mol
Exact Mass421.10
IUPAC Name7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1cc(Cl)c2c(c1)NC(c1ccc(OCc3ccccc3)cc1)C1CC=CC21
InChIInChI=1S/C25H21Cl2NO/c26-18-13-22(27)24-20-7-4-8-21(20)25(28-23(24)14-18)17-9-11-19(12-10-17)29-15-16-5-2-1-3-6-16/h1-7,9-14,20-21,25,28H,8,15H2
InChIKeyNBJIZZSOUCMFEN-UHFFFAOYSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 57.40
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'}

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Related Compounds

7,9-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242172
7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17244208
(3aS,4S,9bR)-7,9-dichloro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146008
(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
(4S)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 21229962
8-fluoro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239967
(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6567155
(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 1313313
8-hexoxy-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240050
4-(7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzene-1,3-diol
CID 17236728
6,8-dichloro-4-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242151

Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17239978) is 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1cc(Cl)c2c(c1)NC(c1ccc(OCc3ccccc3)cc1)C1CC=CC21.
What is the InChIKey of 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is NBJIZZSOUCMFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO/c26-18-13-22(27)24-20-7-4-8-21(20)25(28-23(24)14-18)17-9-11-19(12-10-17)29-15-16-5-2-1-3-6-16/h1-7,9-14,20-21,25,28H,8,15H2.
What are the key properties of 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 422.36 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17239978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).