12-(2-piperidin-1-ylethyl)-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

C25H24N4 — CID 51041958

IUPAC12-(2-piperidin-1-ylethyl)-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
SMILESc1ccc2c(c1)ccc1c2c2nc3ccccc3nc2n1CCN1CCCCC1
InChIInChI=1S/C25H24N4/c1-6-14-28(15-7-1)16-17-29-22-13-12-18-8-2-3-9-19(18)23(22)24-25(29)27-21-11-5-4-10-20(21)26-24/h2-5,8-13H,1,6-7,14-17H2
InChIKeyJJYJEPGJABUGEI-UHFFFAOYSA-N
MW380.50 g/mol
LogP5.38
Rot. Bonds3

About 12-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 51041958) has the molecular formula C25H24N4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 12-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 CID51041958
Molecular FormulaC25H24N4
Molecular Weight380.50 g/mol
Exact Mass380.20
IUPAC Name12-(2-piperidin-1-ylethyl)-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
SMILESc1ccc2c(c1)ccc1c2c2nc3ccccc3nc2n1CCN1CCCCC1
InChIInChI=1S/C25H24N4/c1-6-14-28(15-7-1)16-17-29-22-13-12-18-8-2-3-9-19(18)23(22)24-25(29)27-21-11-5-4-10-20(21)26-24/h2-5,8-13H,1,6-7,14-17H2
InChIKeyJJYJEPGJABUGEI-UHFFFAOYSA-N
XLogP5.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 51041958) is 12-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 c1ccc2c(c1)ccc1c2c2nc3ccccc3nc2n1CCN1CCCCC1.
What is the InChIKey of 12-(2-piperidin-1-ylethyl)-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 JJYJEPGJABUGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4/c1-6-14-28(15-7-1)16-17-29-22-13-12-18-8-2-3-9-19(18)23(22)24-25(29)27-21-11-5-4-10-20(21)26-24/h2-5,8-13H,1,6-7,14-17H2.
What are the key properties of 12-(2-piperidin-1-ylethyl)-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-piperidin-1-ylethyl)-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 380.50 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-piperidin-1-ylethyl)-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 51041958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).