N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide

C31H36N6O3 — CID 118256333

IUPACN-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(C)[nH]nc3c2)cc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C31H36N6O3/c1-21-30-27(35-34-21)16-24(18-29(30)40-25-7-14-39-15-8-25)23-5-6-26(31(38)32-2)28(17-23)37-12-10-36(11-13-37)20-22-4-3-9-33-19-22/h3-6,9,16-19,25H,7-8,10-15,20H2,1-2H3,(H,32,38)(H,34,35)
InChIKeySOMDIDPPICZJOP-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.17
Rot. Bonds7

About N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide

N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide (PubChem CID 118256333) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
PubChem CID118256333
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC NameN-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(C)[nH]nc3c2)cc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C31H36N6O3/c1-21-30-27(35-34-21)16-24(18-29(30)40-25-7-14-39-15-8-25)23-5-6-26(31(38)32-2)28(17-23)37-12-10-36(11-13-37)20-22-4-3-9-33-19-22/h3-6,9,16-19,25H,7-8,10-15,20H2,1-2H3,(H,32,38)(H,34,35)
InChIKeySOMDIDPPICZJOP-UHFFFAOYSA-N
XLogP4.17
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(methylcarbamoyl)-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 118256254
tert-butyl 4-[2-amino-5-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]phenyl]piperazine-1-carboxylate
CID 118256276
1-[4-[3-amino-4-(oxan-4-yloxy)-1H-indazol-6-yl]-2-(4-phenylpiperazin-1-yl)phenyl]ethanone
CID 118256178
N-methyl-3-[[4-[(3-methyl-4-pyridinyl)oxy]piperidin-1-yl]methyl]benzamide
CID 136543374
3-[[4-(2-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 56892936
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
CID 134809922
CID 134809922
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
CID 171051995
1-methyl-3-[4-[7-morpholin-4-yl-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 122496475

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
The IUPAC name of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide (CID 118256333) is N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide is CNC(=O)c1ccc(-c2cc(OC3CCOCC3)c3c(C)[nH]nc3c2)cc1N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
The InChIKey is SOMDIDPPICZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-21-30-27(35-34-21)16-24(18-29(30)40-25-7-14-39-15-8-25)23-5-6-26(31(38)32-2)28(17-23)37-12-10-36(11-13-37)20-22-4-3-9-33-19-22/h3-6,9,16-19,25H,7-8,10-15,20H2,1-2H3,(H,32,38)(H,34,35).
What are the key properties of N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide?
N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide has a molecular weight of 540.67 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-methyl-4-(oxan-4-yloxy)-2H-indazol-6-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 118256333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).