3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid

C26H29N5O2 — CID 166652124

IUPAC3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid
SMILESCN1CCN(Cc2cccc(-c3ccc(-c4cc5c(c(C(=O)O)c4)N(C)NN5)cc3)c2)CC1
InChIInChI=1S/C26H29N5O2/c1-29-10-12-31(13-11-29)17-18-4-3-5-21(14-18)19-6-8-20(9-7-19)22-15-23(26(32)33)25-24(16-22)27-28-30(25)2/h3-9,14-16,27-28H,10-13,17H2,1-2H3,(H,32,33)
InChIKeyDPEOKOMEEDRSJJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.75
Rot. Bonds5

About 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid

3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid (PubChem CID 166652124) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid
PubChem CID166652124
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid
SMILESCN1CCN(Cc2cccc(-c3ccc(-c4cc5c(c(C(=O)O)c4)N(C)NN5)cc3)c2)CC1
InChIInChI=1S/C26H29N5O2/c1-29-10-12-31(13-11-29)17-18-4-3-5-21(14-18)19-6-8-20(9-7-19)22-15-23(26(32)33)25-24(16-22)27-28-30(25)2/h3-9,14-16,27-28H,10-13,17H2,1-2H3,(H,32,33)
InChIKeyDPEOKOMEEDRSJJ-UHFFFAOYSA-N
XLogP3.75
TPSA71.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazole-4-carboxylic acid
CID 39219895
2-amino-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 126675392
3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
CID 85468922
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
1-methyl-4-[[4-(3-methylphenyl)phenyl]methyl]piperazine
CID 70325548
4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenol
CID 139355118
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
CID 142718219
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid (CID 166652124) is 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid is CN1CCN(Cc2cccc(-c3ccc(-c4cc5c(c(C(=O)O)c4)N(C)NN5)cc3)c2)CC1.
What is the InChIKey of 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid?
The InChIKey is DPEOKOMEEDRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-29-10-12-31(13-11-29)17-18-4-3-5-21(14-18)19-6-8-20(9-7-19)22-15-23(26(32)33)25-24(16-22)27-28-30(25)2/h3-9,14-16,27-28H,10-13,17H2,1-2H3,(H,32,33).
What are the key properties of 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid?
3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,2-dihydrobenzotriazole-4-carboxylic acid is sourced from PubChem (CID 166652124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).