(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C26H21ClNO3- — CID 6567155

About (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 6567155) has the molecular formula C26H21ClNO3- and a molecular weight of 430.91 g/mol. Its IUPAC name is (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 6567155
• Molecular Formula: C26H21ClNO3-
• Molecular Weight: 430.91 g/mol
• Exact Mass: 430.12
• IUPAC Name: (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: O=C([O-])c1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2
• InChI: InChI=1S/C26H22ClNO3/c27-23-14-18(26(29)30)13-22-20-7-4-8-21(20)24(28-25(22)23)17-9-11-19(12-10-17)31-15-16-5-2-1-3-6-16/h1-7,9-14,20-21,24,28H,8,15H2,(H,29,30)/p-1/t20-,21-,24-/m0/s1
• InChIKey: DJUGLURHSYCLHC-HFMPRLQTSA-M
• XLogP: 5.11
• TPSA: 61.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 6567155) is (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is O=C([O-])c1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2.

What is the InChIKey of (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is DJUGLURHSYCLHC-HFMPRLQTSA-M. The full InChI is InChI=1S/C26H22ClNO3/c27-23-14-18(26(29)30)13-22-20-7-4-8-21(20)24(28-25(22)23)17-9-11-19(12-10-17)31-15-16-5-2-1-3-6-16/h1-7,9-14,20-21,24,28H,8,15H2,(H,29,30)/p-1/t20-,21-,24-/m0/s1.

What are the key properties of (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

(3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bS)-6-chloro-4-(4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 6567155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).