(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate

C28H46N2O2 — CID 69243824

About (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate

(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate (PubChem CID 69243824) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate.

Molecular Properties

• Compound Name: (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate
• PubChem CID: 69243824
• Molecular Formula: C28H46N2O2
• Molecular Weight: 442.69 g/mol
• Exact Mass: 442.36
• IUPAC Name: (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate
• SMILES: CNC(C(=O)OC1CCC2(C)C(=CCC3C2CCC24CN(C)C(C)C2CCC34)C1)C(C)C
• InChI: InChI=1S/C28H46N2O2/c1-17(2)25(29-5)26(31)32-20-11-13-27(4)19(15-20)7-8-21-23(27)12-14-28-16-30(6)18(3)22(28)9-10-24(21)28/h7,17-18,20-25,29H,8-16H2,1-6H3
• InChIKey: SQAVYJKLGUPYLM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate?

The IUPAC name of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate (CID 69243824) is (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate.

What is the SMILES notation for (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate?

The canonical SMILES for (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate is CNC(C(=O)OC1CCC2(C)C(=CCC3C2CCC24CN(C)C(C)C2CCC34)C1)C(C)C.

What is the InChIKey of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate?

The InChIKey is SQAVYJKLGUPYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-17(2)25(29-5)26(31)32-20-11-13-27(4)19(15-20)7-8-21-23(27)12-14-28-16-30(6)18(3)22(28)9-10-24(21)28/h7,17-18,20-25,29H,8-16H2,1-6H3.

What are the key properties of (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate?

(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate has a molecular weight of 442.69 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 69243824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).