2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide

C36H34N13O3+ — CID 153329055

IUPAC2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCOc1ccc(-[n+]2cc3cc(Nc4nnc(-c5ccc(OCC(=O)NC(C)C)cc5)[nH]4)ccc3[nH]2)cc1-c1nnc(Nc2ccc3[nH]ncc3c2)[nH]1
InChIInChI=1S/C36H33N13O3/c1-20(2)38-32(50)19-52-27-9-4-21(5-10-27)33-41-35(46-44-33)40-25-7-12-30-23(15-25)18-49(48-30)26-8-13-31(51-3)28(16-26)34-42-36(47-45-34)39-24-6-11-29-22(14-24)17-37-43-29/h4-18,20H,19H2,1-3H3,(H6,37,38,39,40,41,42,43,44,45,46,47,50)/p+1
InChIKeyJAXDJMMXDVEDLO-UHFFFAOYSA-O
MW696.76 g/mol
LogP5.29
Rot. Bonds12

About 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide

2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 153329055) has the molecular formula C36H34N13O3+ and a molecular weight of 696.76 g/mol. Its IUPAC name is 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID153329055
Molecular FormulaC36H34N13O3+
Molecular Weight696.76 g/mol
Exact Mass696.29
IUPAC Name2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCOc1ccc(-[n+]2cc3cc(Nc4nnc(-c5ccc(OCC(=O)NC(C)C)cc5)[nH]4)ccc3[nH]2)cc1-c1nnc(Nc2ccc3[nH]ncc3c2)[nH]1
InChIInChI=1S/C36H33N13O3/c1-20(2)38-32(50)19-52-27-9-4-21(5-10-27)33-41-35(46-44-33)40-25-7-12-30-23(15-25)18-49(48-30)26-8-13-31(51-3)28(16-26)34-42-36(47-45-34)39-24-6-11-29-22(14-24)17-37-43-29/h4-18,20H,19H2,1-3H3,(H6,37,38,39,40,41,42,43,44,45,46,47,50)/p+1
InChIKeyJAXDJMMXDVEDLO-UHFFFAOYSA-O
XLogP5.29
TPSA203.11 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 55.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (CID 153329055) is 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is COc1ccc(-[n+]2cc3cc(Nc4nnc(-c5ccc(OCC(=O)NC(C)C)cc5)[nH]4)ccc3[nH]2)cc1-c1nnc(Nc2ccc3[nH]ncc3c2)[nH]1.
What is the InChIKey of 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is JAXDJMMXDVEDLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H33N13O3/c1-20(2)38-32(50)19-52-27-9-4-21(5-10-27)33-41-35(46-44-33)40-25-7-12-30-23(15-25)18-49(48-30)26-8-13-31(51-3)28(16-26)34-42-36(47-45-34)39-24-6-11-29-22(14-24)17-37-43-29/h4-18,20H,19H2,1-3H3,(H6,37,38,39,40,41,42,43,44,45,46,47,50)/p+1.
What are the key properties of 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 696.76 g/mol, XLogP of 5.29, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[2-[3-[5-(1H-indazol-5-ylamino)-4H-1,2,4-triazol-3-yl]-4-methoxyphenyl]-1H-indazol-2-ium-5-yl]amino]-4H-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 153329055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).