3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one

C22H28N4O — CID 71626523

IUPAC3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN2CCCCC2)C1
InChIInChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27)
InChIKeyLNWPRZVIPZXIHL-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.55
Rot. Bonds3

About 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one

3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (PubChem CID 71626523) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one.

Molecular Properties

Compound Name3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
PubChem CID71626523
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
SMILESCC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN2CCCCC2)C1
InChIInChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27)
InChIKeyLNWPRZVIPZXIHL-UHFFFAOYSA-N
XLogP3.55
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The IUPAC name of 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (CID 71626523) is 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one.
What is the SMILES notation for 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The canonical SMILES for 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN2CCCCC2)C1.
What is the InChIKey of 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
The InChIKey is LNWPRZVIPZXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27).
What are the key properties of 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one?
3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one has a molecular weight of 364.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one is sourced from PubChem (CID 71626523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).