12-[2-(2-methylpiperidin-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

C26H26N4 — CID 51041959

IUPAC12-[2-(2-methylpiperidin-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
SMILESCC1CCCCN1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21
InChIInChI=1S/C26H26N4/c1-18-8-6-7-15-29(18)16-17-30-23-14-13-19-9-2-3-10-20(19)24(23)25-26(30)28-22-12-5-4-11-21(22)27-25/h2-5,9-14,18H,6-8,15-17H2,1H3
InChIKeyBOGQBTKTOYHFKZ-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.77
Rot. Bonds3

About 12-[2-(2-methylpiperidin-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-(2-methylpiperidin-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 51041959) has the molecular formula C26H26N4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 12-[2-(2-methylpiperidin-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-(2-methylpiperidin-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 CID51041959
Molecular FormulaC26H26N4
Molecular Weight394.52 g/mol
Exact Mass394.22
IUPAC Name12-[2-(2-methylpiperidin-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
SMILESCC1CCCCN1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21
InChIInChI=1S/C26H26N4/c1-18-8-6-7-15-29(18)16-17-30-23-14-13-19-9-2-3-10-20(19)24(23)25-26(30)28-22-12-5-4-11-21(22)27-25/h2-5,9-14,18H,6-8,15-17H2,1H3
InChIKeyBOGQBTKTOYHFKZ-UHFFFAOYSA-N
XLogP5.77
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[2-(2-methylpiperidin-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-(2-methylpiperidin-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-(2-methylpiperidin-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 51041959) is 12-[2-(2-methylpiperidin-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-(2-methylpiperidin-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-(2-methylpiperidin-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 CC1CCCCN1CCn1c2ccc3ccccc3c2c2nc3ccccc3nc21.
What is the InChIKey of 12-[2-(2-methylpiperidin-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 BOGQBTKTOYHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4/c1-18-8-6-7-15-29(18)16-17-30-23-14-13-19-9-2-3-10-20(19)24(23)25-26(30)28-22-12-5-4-11-21(22)27-25/h2-5,9-14,18H,6-8,15-17H2,1H3.
What are the key properties of 12-[2-(2-methylpiperidin-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-(2-methylpiperidin-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 394.52 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(2-methylpiperidin-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 51041959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).