6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine

C22H27N3 — CID 10616666

IUPAC6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine
SMILESCN1CCN(c2nc3c(c4c2CCc2ccccc2-4)CCCC3)CC1
InChIInChI=1S/C22H27N3/c1-24-12-14-25(15-13-24)22-19-11-10-16-6-2-3-7-17(16)21(19)18-8-4-5-9-20(18)23-22/h2-3,6-7H,4-5,8-15H2,1H3
InChIKeyPXXGJBLGTDFLER-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.48
Rot. Bonds1

About 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine

6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine (PubChem CID 10616666) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine
PubChem CID10616666
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine
SMILESCN1CCN(c2nc3c(c4c2CCc2ccccc2-4)CCCC3)CC1
InChIInChI=1S/C22H27N3/c1-24-12-14-25(15-13-24)22-19-11-10-16-6-2-3-7-17(16)21(19)18-8-4-5-9-20(18)23-22/h2-3,6-7H,4-5,8-15H2,1H3
InChIKeyPXXGJBLGTDFLER-UHFFFAOYSA-N
XLogP3.48
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine (CID 10616666) is 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine is CN1CCN(c2nc3c(c4c2CCc2ccccc2-4)CCCC3)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine?
The InChIKey is PXXGJBLGTDFLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-24-12-14-25(15-13-24)22-19-11-10-16-6-2-3-7-17(16)21(19)18-8-4-5-9-20(18)23-22/h2-3,6-7H,4-5,8-15H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine?
6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine has a molecular weight of 333.48 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-1,2,3,4,7,8-hexahydrobenzo[k]phenanthridine is sourced from PubChem (CID 10616666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).