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

C39H47N7O4 — CID 174216505

IUPACtert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2cnnc3ccc(C4CC4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)n23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C39H47N7O4/c1-24-19-27(5-6-28(24)21-40-38(49)50-39(2,3)4)34-22-41-44-35-13-12-33(46(34)35)31-20-29(31)23-45-17-15-26(16-18-45)25-7-9-30(10-8-25)42-32-11-14-36(47)43-37(32)48/h5-10,12-13,19,22,26,29,31-32,42H,11,14-18,20-21,23H2,1-4H3,(H,40,49)(H,43,47,48)
InChIKeySMDBRZZAQILKOO-UHFFFAOYSA-N
MW677.85 g/mol
LogP5.93
Rot. Bonds9

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

tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 174216505) has the molecular formula C39H47N7O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID174216505
Molecular FormulaC39H47N7O4
Molecular Weight677.85 g/mol
Exact Mass677.37
IUPAC Nametert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2cnnc3ccc(C4CC4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)n23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C39H47N7O4/c1-24-19-27(5-6-28(24)21-40-38(49)50-39(2,3)4)34-22-41-44-35-13-12-33(46(34)35)31-20-29(31)23-45-17-15-26(16-18-45)25-7-9-30(10-8-25)42-32-11-14-36(47)43-37(32)48/h5-10,12-13,19,22,26,29,31-32,42H,11,14-18,20-21,23H2,1-4H3,(H,40,49)(H,43,47,48)
InChIKeySMDBRZZAQILKOO-UHFFFAOYSA-N
XLogP5.93
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 174216505) is tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2cnnc3ccc(C4CC4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)n23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is SMDBRZZAQILKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O4/c1-24-19-27(5-6-28(24)21-40-38(49)50-39(2,3)4)34-22-41-44-35-13-12-33(46(34)35)31-20-29(31)23-45-17-15-26(16-18-45)25-7-9-30(10-8-25)42-32-11-14-36(47)43-37(32)48/h5-10,12-13,19,22,26,29,31-32,42H,11,14-18,20-21,23H2,1-4H3,(H,40,49)(H,43,47,48).
What are the key properties of tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 677.85 g/mol, XLogP of 5.93, 9 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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-c][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 174216505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).