3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine

C23H28N2O — CID 71450246

IUPAC3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine
SMILESCCCN1CCC(COc2nc3cc(C)ccc3c3ccccc23)CC1
InChIInChI=1S/C23H28N2O/c1-3-12-25-13-10-18(11-14-25)16-26-23-21-7-5-4-6-19(21)20-9-8-17(2)15-22(20)24-23/h4-9,15,18H,3,10-14,16H2,1-2H3
InChIKeyDVJAHYHYWJWVFF-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.20
Rot. Bonds5

About 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine

3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine (PubChem CID 71450246) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine.

Molecular Properties

Compound Name3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine
PubChem CID71450246
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine
SMILESCCCN1CCC(COc2nc3cc(C)ccc3c3ccccc23)CC1
InChIInChI=1S/C23H28N2O/c1-3-12-25-13-10-18(11-14-25)16-26-23-21-7-5-4-6-19(21)20-9-8-17(2)15-22(20)24-23/h4-9,15,18H,3,10-14,16H2,1-2H3
InChIKeyDVJAHYHYWJWVFF-UHFFFAOYSA-N
XLogP5.20
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine?
The IUPAC name of 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine (CID 71450246) is 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine.
What is the SMILES notation for 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine?
The canonical SMILES for 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine is CCCN1CCC(COc2nc3cc(C)ccc3c3ccccc23)CC1.
What is the InChIKey of 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine?
The InChIKey is DVJAHYHYWJWVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-3-12-25-13-10-18(11-14-25)16-26-23-21-7-5-4-6-19(21)20-9-8-17(2)15-22(20)24-23/h4-9,15,18H,3,10-14,16H2,1-2H3.
What are the key properties of 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine?
3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine has a molecular weight of 348.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine is sourced from PubChem (CID 71450246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).