12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

C19H16N4O — CID 10403477

IUPAC12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ncccc2-c2nccc3c(N4CCCCC4)cnc1c23
InChIInChI=1S/C19H16N4O/c24-19-17-13(5-4-7-20-17)16-15-12(6-8-21-16)14(11-22-18(15)19)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10H2
InChIKeyWRGYMSQAWROLSQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.23
Rot. Bonds1

About 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one (PubChem CID 10403477) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
PubChem CID10403477
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ncccc2-c2nccc3c(N4CCCCC4)cnc1c23
InChIInChI=1S/C19H16N4O/c24-19-17-13(5-4-7-20-17)16-15-12(6-8-21-16)14(11-22-18(15)19)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10H2
InChIKeyWRGYMSQAWROLSQ-UHFFFAOYSA-N
XLogP3.23
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The IUPAC name of 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one (CID 10403477) is 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one is O=C1c2ncccc2-c2nccc3c(N4CCCCC4)cnc1c23.
What is the InChIKey of 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
The InChIKey is WRGYMSQAWROLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c24-19-17-13(5-4-7-20-17)16-15-12(6-8-21-16)14(11-22-18(15)19)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10H2.
What are the key properties of 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one?
12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one has a molecular weight of 316.36 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 10403477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).