12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C25H25N5 — CID 51042167

IUPAC12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCN1CCN(CCn2c3ccc4ccccc4c3c3nc4ccccc4nc32)CC1
InChIInChI=1S/C25H25N5/c1-28-12-14-29(15-13-28)16-17-30-22-11-10-18-6-2-3-7-19(18)23(22)24-25(30)27-21-9-5-4-8-20(21)26-24/h2-11H,12-17H2,1H3
InChIKeyAACNINVWYIMOAD-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.14
Rot. Bonds3

About 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 51042167) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID51042167
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCN1CCN(CCn2c3ccc4ccccc4c3c3nc4ccccc4nc32)CC1
InChIInChI=1S/C25H25N5/c1-28-12-14-29(15-13-28)16-17-30-22-11-10-18-6-2-3-7-19(18)23(22)24-25(30)27-21-9-5-4-8-20(21)26-24/h2-11H,12-17H2,1H3
InChIKeyAACNINVWYIMOAD-UHFFFAOYSA-N
XLogP4.14
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 51042167) is 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CN1CCN(CCn2c3ccc4ccccc4c3c3nc4ccccc4nc32)CC1.
What is the InChIKey of 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is AACNINVWYIMOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5/c1-28-12-14-29(15-13-28)16-17-30-22-11-10-18-6-2-3-7-19(18)23(22)24-25(30)27-21-9-5-4-8-20(21)26-24/h2-11H,12-17H2,1H3.
What are the key properties of 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 395.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(4-methylpiperazin-1-yl)ethyl]-12,14,21-triazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 51042167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).