6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H24N2O3 — CID 17241106

About 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241106) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241106
• Molecular Formula: C26H24N2O3
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.18
• IUPAC Name: 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1c([N+](=O)[O-])ccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21
• InChI: InChI=1S/C26H24N2O3/c1-17-23(28(29)30)15-14-21-19-11-7-12-20(19)26(27-25(17)21)22-10-5-6-13-24(22)31-16-18-8-3-2-4-9-18/h2-11,13-15,19-20,26-27H,12,16H2,1H3
• InChIKey: NUTSASCGJZGAEB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 64.40 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	412.49
LogP ≤ 5	6.31
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241106) is 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1c([N+](=O)[O-])ccc2c1NC(c1ccccc1OCc1ccccc1)C1CC=CC21.

What is the InChIKey of 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is NUTSASCGJZGAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-17-23(28(29)30)15-14-21-19-11-7-12-20(19)26(27-25(17)21)22-10-5-6-13-24(22)31-16-18-8-3-2-4-9-18/h2-11,13-15,19-20,26-27H,12,16H2,1H3.

What are the key properties of 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 412.49 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-7-nitro-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).