6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H22ClNO3 — CID 2974746

IUPAC6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc(C2Nc3c(Cl)cccc3C3C=CCC32)cc(OC)c1OC
InChIInChI=1S/C21H22ClNO3/c1-24-17-10-12(11-18(25-2)21(17)26-3)19-14-7-4-6-13(14)15-8-5-9-16(22)20(15)23-19/h4-6,8-11,13-14,19,23H,7H2,1-3H3
InChIKeyDQBFJWJQHQGVAU-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.19
Rot. Bonds4

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

6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2974746) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID2974746
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc(C2Nc3c(Cl)cccc3C3C=CCC32)cc(OC)c1OC
InChIInChI=1S/C21H22ClNO3/c1-24-17-10-12(11-18(25-2)21(17)26-3)19-14-7-4-6-13(14)15-8-5-9-16(22)20(15)23-19/h4-6,8-11,13-14,19,23H,7H2,1-3H3
InChIKeyDQBFJWJQHQGVAU-UHFFFAOYSA-N
XLogP5.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2974746) is 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc(C2Nc3c(Cl)cccc3C3C=CCC32)cc(OC)c1OC.
What is the InChIKey of 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is DQBFJWJQHQGVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-24-17-10-12(11-18(25-2)21(17)26-3)19-14-7-4-6-13(14)15-8-5-9-16(22)20(15)23-19/h4-6,8-11,13-14,19,23H,7H2,1-3H3.
What are the key properties of 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 371.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2974746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).