6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C26H27N3O — CID 10272145

About 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10272145) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
• PubChem CID: 10272145
• Molecular Formula: C26H27N3O
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.22
• IUPAC Name: 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(C)c(O)c(C)c1)N2
• InChI: InChI=1S/C26H27N3O/c1-14-11-18(12-15(2)25(14)30)24-20-9-7-16-5-3-4-6-19(16)23(20)21-13-17(26(27)28)8-10-22(21)29-24/h3-6,8,10-13,20,23-24,29-30H,7,9H2,1-2H3,(H3,27,28)
• InChIKey: AOCNRXPMOIOFSP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 82.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?

The IUPAC name of 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10272145) is 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

What is the SMILES notation for 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?

The canonical SMILES for 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(C)c(O)c(C)c1)N2.

What is the InChIKey of 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?

The InChIKey is AOCNRXPMOIOFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-14-11-18(12-15(2)25(14)30)24-20-9-7-16-5-3-4-6-19(16)23(20)21-13-17(26(27)28)8-10-22(21)29-24/h3-6,8,10-13,20,23-24,29-30H,7,9H2,1-2H3,(H3,27,28).

What are the key properties of 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?

6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 397.52 g/mol, XLogP of 5.15, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxy-3,5-dimethylphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10272145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).