2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C42H38N8O2 — CID 159599889

IUPAC2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCCCN4)cc3)nc3cccc1c32
InChIInChI=1S/C21H22N4O.C21H16N4O/c2*26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17/h3-4,6-10,17,22H,1-2,5,11-13H2,(H,23,26);1-11H,12-13H2,(H,23,26)
InChIKeyMLILTMINNUEEBW-UHFFFAOYSA-N
MW686.82 g/mol
LogP6.77
Rot. Bonds4

About 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 159599889) has the molecular formula C42H38N8O2 and a molecular weight of 686.82 g/mol. Its IUPAC name is 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID159599889
Molecular FormulaC42H38N8O2
Molecular Weight686.82 g/mol
Exact Mass686.31
IUPAC Name2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCCCN4)cc3)nc3cccc1c32
InChIInChI=1S/C21H22N4O.C21H16N4O/c2*26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17/h3-4,6-10,17,22H,1-2,5,11-13H2,(H,23,26);1-11H,12-13H2,(H,23,26)
InChIKeyMLILTMINNUEEBW-UHFFFAOYSA-N
XLogP6.77
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

AG-14361
CID 9840076
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide
CID 122689236
MpsBAY2a
CID 57381882
Wmc-42
CID 457408
Wmc 26
CID 457879
4-(((1H-Benzimidazol-2-ylmethyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-N-(pyridin-2-yl)benzamide
CID 9805513
N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-carboxamide
CID 10185485
N-(2-Aminoethyl)-2-{[methyl(5,6,7,8-tetrahydro-8-quinolinyl)amino]methyl}-1H-benzimidazole-4-carboxamide
CID 11509117
[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-4-yl]-piperazin-1-yl-methanone
CID 11531533
N-[2-(1H-Imidazol-4-yl)ethyl]-2-{[methyl(5,6,7,8-tetrahydro-8-quinolinyl)amino]methyl}-1H-benzimidazole-4-carboxamide
CID 11683397
N-(4-Aminobutyl)-2-{[methyl(5,6,7,8-tetrahydro-8-quinolinyl)amino]methyl}-1H-benzimidazole-4-carboxamide
CID 45484618
(4-methylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-4-yl]methanone
CID 45484638

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 159599889) is 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(C4CCCCN4)cc3)nc3cccc1c32.
What is the InChIKey of 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is MLILTMINNUEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O.C21H16N4O/c2*26-21-16-4-3-6-18-19(16)25(13-12-23-21)20(24-18)15-9-7-14(8-10-15)17-5-1-2-11-22-17/h3-4,6-10,17,22H,1-2,5,11-13H2,(H,23,26);1-11H,12-13H2,(H,23,26).
What are the key properties of 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 686.82 g/mol, XLogP of 6.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(4-pyridin-2-ylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159599889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).