10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

C21H22N8O — CID 71202406

IUPAC10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCNCC5)c4n3)nnc21
InChIInChI=1S/C21H22N8O/c1-27-11-12-30-19-17(27)13-23-29-20(25-26-21(19)29)15-6-5-14-3-2-4-16(18(14)24-15)28-9-7-22-8-10-28/h2-6,13,22H,7-12H2,1H3
InChIKeyQLBROIYTIICCKT-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.58
Rot. Bonds2

About 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (PubChem CID 71202406) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

Molecular Properties

Compound Name10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
PubChem CID71202406
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCNCC5)c4n3)nnc21
InChIInChI=1S/C21H22N8O/c1-27-11-12-30-19-17(27)13-23-29-20(25-26-21(19)29)15-6-5-14-3-2-4-16(18(14)24-15)28-9-7-22-8-10-28/h2-6,13,22H,7-12H2,1H3
InChIKeyQLBROIYTIICCKT-UHFFFAOYSA-N
XLogP1.58
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The IUPAC name of 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (CID 71202406) is 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.
What is the SMILES notation for 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The canonical SMILES for 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is CN1CCOc2c1cnn1c(-c3ccc4cccc(N5CCNCC5)c4n3)nnc21.
What is the InChIKey of 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The InChIKey is QLBROIYTIICCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-27-11-12-30-19-17(27)13-23-29-20(25-26-21(19)29)15-6-5-14-3-2-4-16(18(14)24-15)28-9-7-22-8-10-28/h2-6,13,22H,7-12H2,1H3.
What are the key properties of 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene has a molecular weight of 402.46 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is sourced from PubChem (CID 71202406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).