5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene

C22H27N3 — CID 70390797

IUPAC5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene
SMILESCN1CCC(C2C=C3N=CC4=C5C(=CC=CN5C3=CC2)CCC4)CC1
InChIInChI=1S/C22H27N3/c1-24-12-9-16(10-13-24)18-7-8-21-20(14-18)23-15-19-5-2-4-17-6-3-11-25(21)22(17)19/h3,6,8,11,14-16,18H,2,4-5,7,9-10,12-13H2,1H3
InChIKeyYKLPLASOEZDKIV-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.39
Rot. Bonds1

About 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene

5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene (PubChem CID 70390797) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene.

Molecular Properties

Compound Name5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene
PubChem CID70390797
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene
SMILESCN1CCC(C2C=C3N=CC4=C5C(=CC=CN5C3=CC2)CCC4)CC1
InChIInChI=1S/C22H27N3/c1-24-12-9-16(10-13-24)18-7-8-21-20(14-18)23-15-19-5-2-4-17-6-3-11-25(21)22(17)19/h3,6,8,11,14-16,18H,2,4-5,7,9-10,12-13H2,1H3
InChIKeyYKLPLASOEZDKIV-UHFFFAOYSA-N
XLogP4.39
TPSA18.84 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 ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene?
The IUPAC name of 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene (CID 70390797) is 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene.
What is the SMILES notation for 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene?
The canonical SMILES for 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene is CN1CCC(C2C=C3N=CC4=C5C(=CC=CN5C3=CC2)CCC4)CC1.
What is the InChIKey of 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene?
The InChIKey is YKLPLASOEZDKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-24-12-9-16(10-13-24)18-7-8-21-20(14-18)23-15-19-5-2-4-17-6-3-11-25(21)22(17)19/h3,6,8,11,14-16,18H,2,4-5,7,9-10,12-13H2,1H3.
What are the key properties of 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene?
5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene has a molecular weight of 333.48 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpiperidin-4-yl)-1,8-diazatetracyclo[8.7.1.02,7.014,18]octadeca-2,6,8,10(18),14,16-hexaene is sourced from PubChem (CID 70390797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).