6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C28H25N3O — CID 10180378

IUPAC6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c3ccccc13)N2
InChIInChI=1S/C28H25N3O/c29-28(30)17-10-13-24-23(15-17)26-18-6-2-1-5-16(18)9-11-22(26)27(31-24)21-12-14-25(32)20-8-4-3-7-19(20)21/h1-8,10,12-15,22,26-27,31-32H,9,11H2,(H3,29,30)
InChIKeyIDHGHCNCFDWGQG-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.69
Rot. Bonds2

About 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10180378) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10180378
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c3ccccc13)N2
InChIInChI=1S/C28H25N3O/c29-28(30)17-10-13-24-23(15-17)26-18-6-2-1-5-16(18)9-11-22(26)27(31-24)21-12-14-25(32)20-8-4-3-7-19(20)21/h1-8,10,12-15,22,26-27,31-32H,9,11H2,(H3,29,30)
InChIKeyIDHGHCNCFDWGQG-UHFFFAOYSA-N
XLogP5.69
TPSA82.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10180378) is 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1ccc(O)c3ccccc13)N2.
What is the InChIKey of 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is IDHGHCNCFDWGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O/c29-28(30)17-10-13-24-23(15-17)26-18-6-2-1-5-16(18)9-11-22(26)27(31-24)21-12-14-25(32)20-8-4-3-7-19(20)21/h1-8,10,12-15,22,26-27,31-32H,9,11H2,(H3,29,30).
What are the key properties of 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 419.53 g/mol, XLogP of 5.69, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxynaphthalen-1-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10180378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).