(4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid

C27H30N2O4 — CID 129438966

About (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid

(4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid (PubChem CID 129438966) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid.

Molecular Properties

• Compound Name: (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid
• PubChem CID: 129438966
• Molecular Formula: C27H30N2O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.22
• IUPAC Name: (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid
• SMILES: CCCCC[C@@H]1CCN2c3c1cc(C(=O)O)cc3[C@@H]1C=CC[C@@H]1[C@H]2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H30N2O4/c1-2-3-4-7-17-12-13-28-25(18-8-5-9-20(14-18)29(32)33)22-11-6-10-21(22)24-16-19(27(30)31)15-23(17)26(24)28/h5-6,8-10,14-17,21-22,25H,2-4,7,11-13H2,1H3,(H,30,31)/t17-,21-,22+,25-/m1/s1
• InChIKey: JPTYOWVXIFWSHO-SQTZCGGWSA-N
• XLogP: 6.58
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	6.58
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': 'Aliphatic_long_chain', '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 (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid?

The IUPAC name of (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid (CID 129438966) is (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid.

What is the SMILES notation for (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid?

The canonical SMILES for (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid is CCCCC[C@@H]1CCN2c3c1cc(C(=O)O)cc3[C@@H]1C=CC[C@@H]1[C@H]2c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid?

The InChIKey is JPTYOWVXIFWSHO-SQTZCGGWSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-2-3-4-7-17-12-13-28-25(18-8-5-9-20(14-18)29(32)33)22-11-6-10-21(22)24-16-19(27(30)31)15-23(17)26(24)28/h5-6,8-10,14-17,21-22,25H,2-4,7,11-13H2,1H3,(H,30,31)/t17-,21-,22+,25-/m1/s1.

What are the key properties of (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid?

(4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10R,14S,15S)-15-(3-nitrophenyl)-4-pentyl-1-azatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8,11-tetraene-7-carboxylic acid is sourced from PubChem (CID 129438966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).