3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline

C25H28N8O — CID 155516837

IUPAC3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline
SMILESCN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NCC5CCNCC5)c4)n3)nnc21
InChIInChI=1S/C25H28N8O/c1-32-12-13-34-23-22(32)16-28-33-24(30-31-25(23)33)21-7-3-6-20(29-21)18-4-2-5-19(14-18)27-15-17-8-10-26-11-9-17/h2-7,14,16-17,26-27H,8-13,15H2,1H3
InChIKeyDMOOAQOAJOLQBF-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.09
Rot. Bonds5

About 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline

3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline (PubChem CID 155516837) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline
PubChem CID155516837
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline
SMILESCN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NCC5CCNCC5)c4)n3)nnc21
InChIInChI=1S/C25H28N8O/c1-32-12-13-34-23-22(32)16-28-33-24(30-31-25(23)33)21-7-3-6-20(29-21)18-4-2-5-19(14-18)27-15-17-8-10-26-11-9-17/h2-7,14,16-17,26-27H,8-13,15H2,1H3
InChIKeyDMOOAQOAJOLQBF-UHFFFAOYSA-N
XLogP3.09
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
6-chloro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 155526194
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
7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-(oxan-4-ylmethyl)naphthalen-1-amine
CID 123518123
Pim1-IN-1
CID 123561371
5,6-difluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 123944769
5-fluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 124005596
6-[7-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]-N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 160332084
2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-(piperidin-4-ylmethyl)quinolin-8-amine
CID 71488479
2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-piperidin-4-ylquinolin-8-amine
CID 71488550
1-[2-(10-Methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-yl]piperidin-4-amine
CID 71488552
2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]quinolin-8-amine
CID 155510554

Frequently Asked Questions

What is the IUPAC name of 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline (CID 155516837) is 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline is CN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NCC5CCNCC5)c4)n3)nnc21.
What is the InChIKey of 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is DMOOAQOAJOLQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-32-12-13-34-23-22(32)16-28-33-24(30-31-25(23)33)21-7-3-6-20(29-21)18-4-2-5-19(14-18)27-15-17-8-10-26-11-9-17/h2-7,14,16-17,26-27H,8-13,15H2,1H3.
What are the key properties of 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline?
3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 456.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 155516837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).