[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C29H39NO2 — CID 138671915

About [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 138671915) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

• Compound Name: [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
• PubChem CID: 138671915
• Molecular Formula: C29H39NO2
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.30
• IUPAC Name: [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
• SMILES: CC(C)Cc1ccc([C@H](C)C(=O)Oc2ccc3c(c2)[C@@]2(C)CCCCC[C@@H](C3)[C@@H]2N)cc1
• InChI: InChI=1S/C29H39NO2/c1-19(2)16-21-9-11-22(12-10-21)20(3)28(31)32-25-14-13-23-17-24-8-6-5-7-15-29(4,27(24)30)26(23)18-25/h9-14,18-20,24,27H,5-8,15-17,30H2,1-4H3/t20-,24-,27-,29+/m0/s1
• InChIKey: GNZFJADTQKYUMJ-BZALYENOSA-N
• XLogP: 6.32
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

The IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 138671915) is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

What is the SMILES notation for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

The canonical SMILES for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc([C@H](C)C(=O)Oc2ccc3c(c2)[C@@]2(C)CCCCC[C@@H](C3)[C@@H]2N)cc1.

What is the InChIKey of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

The InChIKey is GNZFJADTQKYUMJ-BZALYENOSA-N. The full InChI is InChI=1S/C29H39NO2/c1-19(2)16-21-9-11-22(12-10-21)20(3)28(31)32-25-14-13-23-17-24-8-6-5-7-15-29(4,27(24)30)26(23)18-25/h9-14,18-20,24,27H,5-8,15-17,30H2,1-4H3/t20-,24-,27-,29+/m0/s1.

What are the key properties of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?

[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 433.64 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 138671915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).