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

C26H27N3O2 — CID 10158666

IUPAC6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(OCC)c1)N2
InChIInChI=1S/C26H27N3O2/c1-2-31-23-14-16(9-12-22(23)30)25-19-10-7-15-5-3-4-6-18(15)24(19)20-13-17(26(27)28)8-11-21(20)29-25/h3-6,8-9,11-14,19,24-25,29-30H,2,7,10H2,1H3,(H3,27,28)
InChIKeyMYXIUSRBCYYOPV-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.94
Rot. Bonds4

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

6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10158666) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10158666
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(OCC)c1)N2
InChIInChI=1S/C26H27N3O2/c1-2-31-23-14-16(9-12-22(23)30)25-19-10-7-15-5-3-4-6-18(15)24(19)20-13-17(26(27)28)8-11-21(20)29-25/h3-6,8-9,11-14,19,24-25,29-30H,2,7,10H2,1H3,(H3,27,28)
InChIKeyMYXIUSRBCYYOPV-UHFFFAOYSA-N
XLogP4.94
TPSA91.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.94
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-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10158666) is 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c(OCC)c1)N2.
What is the InChIKey of 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is MYXIUSRBCYYOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-2-31-23-14-16(9-12-22(23)30)25-19-10-7-15-5-3-4-6-18(15)24(19)20-13-17(26(27)28)8-11-21(20)29-25/h3-6,8-9,11-14,19,24-25,29-30H,2,7,10H2,1H3,(H3,27,28).
What are the key properties of 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 413.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-4-hydroxyphenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10158666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).