tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C40H44N6O5 — CID 166116787

IUPACtert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(-c4ccc(COCCCc5ccc(NC6CCC(=O)NC6=O)cc5)cc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C40H44N6O5/c1-26-20-30(13-14-31(26)22-41-39(49)51-40(2,3)4)37-35-21-32(23-46(35)43-25-42-37)29-11-7-28(8-12-29)24-50-19-5-6-27-9-15-33(16-10-27)44-34-17-18-36(47)45-38(34)48/h7-16,20-21,23,25,34,44H,5-6,17-19,22,24H2,1-4H3,(H,41,49)(H,45,47,48)
InChIKeyHCTPMWJFNCYQRB-UHFFFAOYSA-N
MW688.83 g/mol
LogP6.76
Rot. Bonds12

About tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166116787) has the molecular formula C40H44N6O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166116787
Molecular FormulaC40H44N6O5
Molecular Weight688.83 g/mol
Exact Mass688.34
IUPAC Nametert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(-c4ccc(COCCCc5ccc(NC6CCC(=O)NC6=O)cc5)cc4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C40H44N6O5/c1-26-20-30(13-14-31(26)22-41-39(49)51-40(2,3)4)37-35-21-32(23-46(35)43-25-42-37)29-11-7-28(8-12-29)24-50-19-5-6-27-9-15-33(16-10-27)44-34-17-18-36(47)45-38(34)48/h7-16,20-21,23,25,34,44H,5-6,17-19,22,24H2,1-4H3,(H,41,49)(H,45,47,48)
InChIKeyHCTPMWJFNCYQRB-UHFFFAOYSA-N
XLogP6.76
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 166116787) is tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(-c4ccc(COCCCc5ccc(NC6CCC(=O)NC6=O)cc5)cc4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is HCTPMWJFNCYQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O5/c1-26-20-30(13-14-31(26)22-41-39(49)51-40(2,3)4)37-35-21-32(23-46(35)43-25-42-37)29-11-7-28(8-12-29)24-50-19-5-6-27-9-15-33(16-10-27)44-34-17-18-36(47)45-38(34)48/h7-16,20-21,23,25,34,44H,5-6,17-19,22,24H2,1-4H3,(H,41,49)(H,45,47,48).
What are the key properties of tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 6.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166116787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).