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

C25H25N3O2 — CID 22633199

IUPAC6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(OC)c1)N2
InChIInChI=1S/C25H25N3O2/c1-30-22-13-15(8-11-21(22)29)24-18-9-6-14-4-2-3-5-17(14)23(18)19-12-16(25(26)27)7-10-20(19)28-24/h2-5,7-8,10-13,18,23-24,28-29H,6,9H2,1H3,(H3,26,27)
InChIKeyZRNYOVBMJOHTSV-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.55
Rot. Bonds3

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

6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 22633199) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID22633199
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(OC)c1)N2
InChIInChI=1S/C25H25N3O2/c1-30-22-13-15(8-11-21(22)29)24-18-9-6-14-4-2-3-5-17(14)23(18)19-12-16(25(26)27)7-10-20(19)28-24/h2-5,7-8,10-13,18,23-24,28-29H,6,9H2,1H3,(H3,26,27)
InChIKeyZRNYOVBMJOHTSV-UHFFFAOYSA-N
XLogP4.55
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 22633199) is 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(OC)c1)N2.
What is the InChIKey of 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is ZRNYOVBMJOHTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-30-22-13-15(8-11-21(22)29)24-18-9-6-14-4-2-3-5-17(14)23(18)19-12-16(25(26)27)7-10-20(19)28-24/h2-5,7-8,10-13,18,23-24,28-29H,6,9H2,1H3,(H3,26,27).
What are the key properties of 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 399.49 g/mol, XLogP of 4.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 22633199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).