tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate

C24H26N6O4 — CID 170959558

IUPACtert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCn1nnc(-c2cccc(C(=O)NCCN3Cc4ccc(C(=O)OC(C)(C)C)cc4C3=O)c2)n1
InChIInChI=1S/C24H26N6O4/c1-24(2,3)34-23(33)17-8-9-18-14-30(22(32)19(18)13-17)11-10-25-21(31)16-7-5-6-15(12-16)20-26-28-29(4)27-20/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,31)
InChIKeyOIVWUPRJGLHYMA-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate

tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 170959558) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID170959558
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Nametert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCn1nnc(-c2cccc(C(=O)NCCN3Cc4ccc(C(=O)OC(C)(C)C)cc4C3=O)c2)n1
InChIInChI=1S/C24H26N6O4/c1-24(2,3)34-23(33)17-8-9-18-14-30(22(32)19(18)13-17)11-10-25-21(31)16-7-5-6-15(12-16)20-26-28-29(4)27-20/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,31)
InChIKeyOIVWUPRJGLHYMA-UHFFFAOYSA-N
XLogP2.22
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-(2-methyltetrazol-5-yl)anilino]-3-oxopropyl]-3-oxo-1H-isoindole-5-carboxylic acid
CID 176902231
methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561043
4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid
CID 68849546
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl N-[2-[2-[2-[[3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138713507
tert-butyl N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095808
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
2-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[3-[[3-oxo-2-[2-(pyridin-2-ylamino)ethyl]-1H-isoindole-5-carbonyl]amino]propanoylamino]ethylamino]ethyl]amino]ethyl]amino]ethylamino]-2-methylpropanedioic acid
CID 69486293
tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 5461697
3-[[5-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]tetrazol-5-yl]methyl]tetrazol-2-yl]methyl]benzoic acid
CID 155193907
3-(2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 50959619
tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate (CID 170959558) is tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate is Cn1nnc(-c2cccc(C(=O)NCCN3Cc4ccc(C(=O)OC(C)(C)C)cc4C3=O)c2)n1.
What is the InChIKey of tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is OIVWUPRJGLHYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-24(2,3)34-23(33)17-8-9-18-14-30(22(32)19(18)13-17)11-10-25-21(31)16-7-5-6-15(12-16)20-26-28-29(4)27-20/h5-9,12-13H,10-11,14H2,1-4H3,(H,25,31).
What are the key properties of tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate?
tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 170959558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).