8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine

C22H21N3O — CID 10066043

IUPAC8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine
SMILESCOc1cc2c(N3CCNCC3)nc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H21N3O/c1-26-20-14-18-21(16-7-3-2-6-15(16)20)17-8-4-5-9-19(17)24-22(18)25-12-10-23-11-13-25/h2-9,14,23H,10-13H2,1H3
InChIKeyRYOMVLBXPZVFIK-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.96
Rot. Bonds2

About 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine

8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine (PubChem CID 10066043) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Name8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine
PubChem CID10066043
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine
SMILESCOc1cc2c(N3CCNCC3)nc3ccccc3c2c2ccccc12
InChIInChI=1S/C22H21N3O/c1-26-20-14-18-21(16-7-3-2-6-15(16)20)17-8-4-5-9-19(17)24-22(18)25-12-10-23-11-13-25/h2-9,14,23H,10-13H2,1H3
InChIKeyRYOMVLBXPZVFIK-UHFFFAOYSA-N
XLogP3.96
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine?
The IUPAC name of 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine (CID 10066043) is 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine.
What is the SMILES notation for 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine?
The canonical SMILES for 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine is COc1cc2c(N3CCNCC3)nc3ccccc3c2c2ccccc12.
What is the InChIKey of 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine?
The InChIKey is RYOMVLBXPZVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-26-20-14-18-21(16-7-3-2-6-15(16)20)17-8-4-5-9-19(17)24-22(18)25-12-10-23-11-13-25/h2-9,14,23H,10-13H2,1H3.
What are the key properties of 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine?
8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine has a molecular weight of 343.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-piperazin-1-ylbenzo[k]phenanthridine is sourced from PubChem (CID 10066043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).