5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C42H46N10O7 — CID 166117472

IUPAC5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(N4CCN(C(=O)C5(CNC(=O)c6ccc(OC7CCC(=O)NC7=O)cc6)CC5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C42H46N10O7/c1-25-19-27(5-6-28(25)21-43-38(56)35-48-39(59-49-35)41(2,3)4)34-31-20-29(22-52(31)46-24-45-34)50-15-17-51(18-16-50)40(57)42(13-14-42)23-44-36(54)26-7-9-30(10-8-26)58-32-11-12-33(53)47-37(32)55/h5-10,19-20,22,24,32H,11-18,21,23H2,1-4H3,(H,43,56)(H,44,54)(H,47,53,55)
InChIKeyGONAFIZKOUOJFJ-UHFFFAOYSA-N
MW802.89 g/mol
LogP3.36
Rot. Bonds11

About 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117472) has the molecular formula C42H46N10O7 and a molecular weight of 802.89 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117472
Molecular FormulaC42H46N10O7
Molecular Weight802.89 g/mol
Exact Mass802.36
IUPAC Name5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(N4CCN(C(=O)C5(CNC(=O)c6ccc(OC7CCC(=O)NC7=O)cc6)CC5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C42H46N10O7/c1-25-19-27(5-6-28(25)21-43-38(56)35-48-39(59-49-35)41(2,3)4)34-31-20-29(22-52(31)46-24-45-34)50-15-17-51(18-16-50)40(57)42(13-14-42)23-44-36(54)26-7-9-30(10-8-26)58-32-11-12-33(53)47-37(32)55/h5-10,19-20,22,24,32H,11-18,21,23H2,1-4H3,(H,43,56)(H,44,54)(H,47,53,55)
InChIKeyGONAFIZKOUOJFJ-UHFFFAOYSA-N
XLogP3.36
TPSA206.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide 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 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117472) is 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(N4CCN(C(=O)C5(CNC(=O)c6ccc(OC7CCC(=O)NC7=O)cc6)CC5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is GONAFIZKOUOJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N10O7/c1-25-19-27(5-6-28(25)21-43-38(56)35-48-39(59-49-35)41(2,3)4)34-31-20-29(22-52(31)46-24-45-34)50-15-17-51(18-16-50)40(57)42(13-14-42)23-44-36(54)26-7-9-30(10-8-26)58-32-11-12-33(53)47-37(32)55/h5-10,19-20,22,24,32H,11-18,21,23H2,1-4H3,(H,43,56)(H,44,54)(H,47,53,55).
What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 802.89 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).