6-piperazin-1-ylbenzo[k]phenanthridine

C21H19N3 — CID 10041280

IUPAC6-piperazin-1-ylbenzo[k]phenanthridine
SMILESc1ccc2c(c1)ccc1c(N3CCNCC3)nc3ccccc3c12
InChIInChI=1S/C21H19N3/c1-2-6-16-15(5-1)9-10-18-20(16)17-7-3-4-8-19(17)23-21(18)24-13-11-22-12-14-24/h1-10,22H,11-14H2
InChIKeySNTSURDZDJIQHH-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.95
Rot. Bonds1

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

6-piperazin-1-ylbenzo[k]phenanthridine (PubChem CID 10041280) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 6-piperazin-1-ylbenzo[k]phenanthridine.

Molecular Properties

Compound Name6-piperazin-1-ylbenzo[k]phenanthridine
PubChem CID10041280
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name6-piperazin-1-ylbenzo[k]phenanthridine
SMILESc1ccc2c(c1)ccc1c(N3CCNCC3)nc3ccccc3c12
InChIInChI=1S/C21H19N3/c1-2-6-16-15(5-1)9-10-18-20(16)17-7-3-4-8-19(17)23-21(18)24-13-11-22-12-14-24/h1-10,22H,11-14H2
InChIKeySNTSURDZDJIQHH-UHFFFAOYSA-N
XLogP3.95
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 6-piperazin-1-ylbenzo[k]phenanthridine?
The IUPAC name of 6-piperazin-1-ylbenzo[k]phenanthridine (CID 10041280) is 6-piperazin-1-ylbenzo[k]phenanthridine.
What is the SMILES notation for 6-piperazin-1-ylbenzo[k]phenanthridine?
The canonical SMILES for 6-piperazin-1-ylbenzo[k]phenanthridine is c1ccc2c(c1)ccc1c(N3CCNCC3)nc3ccccc3c12.
What is the InChIKey of 6-piperazin-1-ylbenzo[k]phenanthridine?
The InChIKey is SNTSURDZDJIQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-2-6-16-15(5-1)9-10-18-20(16)17-7-3-4-8-19(17)23-21(18)24-13-11-22-12-14-24/h1-10,22H,11-14H2.
What are the key properties of 6-piperazin-1-ylbenzo[k]phenanthridine?
6-piperazin-1-ylbenzo[k]phenanthridine has a molecular weight of 313.40 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-ylbenzo[k]phenanthridine is sourced from PubChem (CID 10041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).