N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide

C34H30N10O5 — CID 142506744

IUPACN-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2n[nH]c(-c3ccc(-c4cccc(-c5nc(NC(=O)Cc6ccc7c(c6)OCCO7)n[nH]5)n4)cn3)n2)cc1
InChIInChI=1S/C34H30N10O5/c1-47-23-10-5-20(6-11-23)8-14-29(45)37-33-39-31(41-43-33)25-12-9-22(19-35-25)24-3-2-4-26(36-24)32-40-34(44-42-32)38-30(46)18-21-7-13-27-28(17-21)49-16-15-48-27/h2-7,9-13,17,19H,8,14-16,18H2,1H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46)
InChIKeyHAUVIUDIXRHXDV-UHFFFAOYSA-N
MW658.68 g/mol
LogP4.25
Rot. Bonds11

About N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide

N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 142506744) has the molecular formula C34H30N10O5 and a molecular weight of 658.68 g/mol. Its IUPAC name is N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID142506744
Molecular FormulaC34H30N10O5
Molecular Weight658.68 g/mol
Exact Mass658.24
IUPAC NameN-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)Nc2n[nH]c(-c3ccc(-c4cccc(-c5nc(NC(=O)Cc6ccc7c(c6)OCCO7)n[nH]5)n4)cn3)n2)cc1
InChIInChI=1S/C34H30N10O5/c1-47-23-10-5-20(6-11-23)8-14-29(45)37-33-39-31(41-43-33)25-12-9-22(19-35-25)24-3-2-4-26(36-24)32-40-34(44-42-32)38-30(46)18-21-7-13-27-28(17-21)49-16-15-48-27/h2-7,9-13,17,19H,8,14-16,18H2,1H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46)
InChIKeyHAUVIUDIXRHXDV-UHFFFAOYSA-N
XLogP4.25
TPSA194.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide 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 N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide (CID 142506744) is N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)Nc2n[nH]c(-c3ccc(-c4cccc(-c5nc(NC(=O)Cc6ccc7c(c6)OCCO7)n[nH]5)n4)cn3)n2)cc1.
What is the InChIKey of N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is HAUVIUDIXRHXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N10O5/c1-47-23-10-5-20(6-11-23)8-14-29(45)37-33-39-31(41-43-33)25-12-9-22(19-35-25)24-3-2-4-26(36-24)32-40-34(44-42-32)38-30(46)18-21-7-13-27-28(17-21)49-16-15-48-27/h2-7,9-13,17,19H,8,14-16,18H2,1H3,(H2,37,39,41,43,45)(H2,38,40,42,44,46).
What are the key properties of N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide?
N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 658.68 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[6-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-2-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 142506744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).