4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C30H38N2O — CID 118716767

About 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 118716767) has the molecular formula C30H38N2O and a molecular weight of 442.65 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
• PubChem CID: 118716767
• Molecular Formula: C30H38N2O
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.30
• IUPAC Name: 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
• SMILES: OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23
• InChI: InChI=1S/C30H38N2O/c33-18-6-5-15-29-27-14-8-17-31-16-7-11-24(30(27)31)20-32(29)21-28-25-12-3-1-9-22(25)19-23-10-2-4-13-26(23)28/h1-4,9-10,12-13,19,24,27,29-30,33H,5-8,11,14-18,20-21H2/t24-,27-,29-,30+/m1/s1
• InChIKey: VUXAGJJIFQSYQC-KGBXRZFHSA-N
• XLogP: 5.83
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?

The IUPAC name of 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 118716767) is 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

What is the SMILES notation for 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?

The canonical SMILES for 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23.

What is the InChIKey of 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?

The InChIKey is VUXAGJJIFQSYQC-KGBXRZFHSA-N. The full InChI is InChI=1S/C30H38N2O/c33-18-6-5-15-29-27-14-8-17-31-16-7-11-24(30(27)31)20-32(29)21-28-25-12-3-1-9-22(25)19-23-10-2-4-13-26(23)28/h1-4,9-10,12-13,19,24,27,29-30,33H,5-8,11,14-18,20-21H2/t24-,27-,29-,30+/m1/s1.

What are the key properties of 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?

4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 442.65 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 118716767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).