[4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone

C38H41N7O2 — CID 123813924

IUPAC[4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone
SMILESCC1=C=CC=C(N2CCCN(C(=O)c3ccc(Nc4nc5c(N6CCC(O)(c7ccc(C)cc7)CC6)cccn5n4)cc3)CC2)C=C1
InChIInChI=1S/C38H41N7O2/c1-28-6-3-7-33(18-11-28)42-21-5-22-44(27-26-42)36(46)30-12-16-32(17-13-30)39-37-40-35-34(8-4-23-45(35)41-37)43-24-19-38(47,20-25-43)31-14-9-29(2)10-15-31/h3-4,7-18,23,47H,5,19-22,24-27H2,1-2H3,(H,39,41)
InChIKeyUJOZCUCQIQSUKV-UHFFFAOYSA-N
MW627.79 g/mol
LogP5.97
Rot. Bonds6

About [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone

[4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 123813924) has the molecular formula C38H41N7O2 and a molecular weight of 627.79 g/mol. Its IUPAC name is [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone
PubChem CID123813924
Molecular FormulaC38H41N7O2
Molecular Weight627.79 g/mol
Exact Mass627.33
IUPAC Name[4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone
SMILESCC1=C=CC=C(N2CCCN(C(=O)c3ccc(Nc4nc5c(N6CCC(O)(c7ccc(C)cc7)CC6)cccn5n4)cc3)CC2)C=C1
InChIInChI=1S/C38H41N7O2/c1-28-6-3-7-33(18-11-28)42-21-5-22-44(27-26-42)36(46)30-12-16-32(17-13-30)39-37-40-35-34(8-4-23-45(35)41-37)43-24-19-38(47,20-25-43)31-14-9-29(2)10-15-31/h3-4,7-18,23,47H,5,19-22,24-27H2,1-2H3,(H,39,41)
InChIKeyUJOZCUCQIQSUKV-UHFFFAOYSA-N
XLogP5.97
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[[8-[4-(hydroxymethyl)-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[3-(methylamino)azetidin-1-yl]methanone
CID 130311005
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
CID 139362671
[1-[2-(2,3-dihydro-1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-4-(4-methylphenyl)piperidin-4-yl]methanol
CID 145148004
[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 148755054
[4-[[8-[4-cyclohexa-1,5-dien-1-yl-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-penta-1,3-dien-3-ylpyrrolidin-1-yl)methanone
CID 123608439
4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 140729115
[4-[[8-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 158643850
4-(4-chlorophenyl)-1-[2-[4-[(1,2-dimethylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidine-4-carboxylic acid
CID 121434858
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;tert-butyl 4-(4-chlorophenyl)-4-(isocyanomethyl)piperidine-1-carboxylate;1-chloro-4-[1-(isocyanomethyl)cyclohexyl]benzene;4-[[8-[4-(4-chlorophenyl)-4-(isocyanomethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;ethyl 2-[4-(4-chlorophenyl)-1-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]piperidin-4-yl]acetate
CID 157064672
tert-butyl 4-[[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 134363016
(3,3-difluoroazetidin-1-yl)-[4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
CID 70929439

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone (CID 123813924) is [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone is CC1=C=CC=C(N2CCCN(C(=O)c3ccc(Nc4nc5c(N6CCC(O)(c7ccc(C)cc7)CC6)cccn5n4)cc3)CC2)C=C1.
What is the InChIKey of [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UJOZCUCQIQSUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O2/c1-28-6-3-7-33(18-11-28)42-21-5-22-44(27-26-42)36(46)30-12-16-32(17-13-30)39-37-40-35-34(8-4-23-45(35)41-37)43-24-19-38(47,20-25-43)31-14-9-29(2)10-15-31/h3-4,7-18,23,47H,5,19-22,24-27H2,1-2H3,(H,39,41).
What are the key properties of [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone?
[4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 627.79 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-[4-(5-methylcyclohepta-1,3,4,6-tetraen-1-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 123813924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).