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

C25H24IN3O2 — CID 10279836

IUPAC6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(I)c(O)c(OC)c1)N2
InChIInChI=1S/C25H24IN3O2/c1-31-21-12-15(11-19(26)24(21)30)23-17-8-6-13-4-2-3-5-16(13)22(17)18-10-14(25(27)28)7-9-20(18)29-23/h2-5,7,9-12,17,22-23,29-30H,6,8H2,1H3,(H3,27,28)
InChIKeyVDTQBQJQYLLLCQ-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.15
Rot. Bonds3

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

6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10279836) has the molecular formula C25H24IN3O2 and a molecular weight of 525.39 g/mol. Its IUPAC name is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10279836
Molecular FormulaC25H24IN3O2
Molecular Weight525.39 g/mol
Exact Mass525.09
IUPAC Name6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(I)c(O)c(OC)c1)N2
InChIInChI=1S/C25H24IN3O2/c1-31-21-12-15(11-19(26)24(21)30)23-17-8-6-13-4-2-3-5-16(13)22(17)18-10-14(25(27)28)7-9-20(18)29-23/h2-5,7,9-12,17,22-23,29-30H,6,8H2,1H3,(H3,27,28)
InChIKeyVDTQBQJQYLLLCQ-UHFFFAOYSA-N
XLogP5.15
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10279836) is 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(I)c(O)c(OC)c1)N2.
What is the InChIKey of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is VDTQBQJQYLLLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24IN3O2/c1-31-21-12-15(11-19(26)24(21)30)23-17-8-6-13-4-2-3-5-16(13)22(17)18-10-14(25(27)28)7-9-20(18)29-23/h2-5,7,9-12,17,22-23,29-30H,6,8H2,1H3,(H3,27,28).
What are the key properties of 6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(4-hydroxy-3-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 525.39 g/mol, XLogP of 5.15, 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-iodo-5-methoxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10279836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).