Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate

C42H45F3N6O9 — CID 117611330

IUPACtert-butyl 4-oxo-2-[2-[[3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzoyl]amino]-4-pyridinyl]-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)CN(C(=O)C3=C2NC(=C3)C4=CC(=NC=C4)NC(=O)C5=CC(=C(C=C5)OC(F)(F)F)NC(=O)C=C)CC6=C(C=C(C=C6OC)OC)OC
InChIInChI=1S/C42H45F3N6O9/c1-8-35(52)47-30-16-25(10-11-31(30)59-42(43,44)45)37(53)49-34-17-24(12-14-46-34)29-20-27-36(48-29)41(13-9-15-50(22-41)39(55)60-40(2,3)4)23-51(38(27)54)21-28-32(57-6)18-26(56-5)19-33(28)58-7/h8,10-12,14,16-20,48H,1,9,13,15,21-23H2,2-7H3,(H,47,52)(H,46,49,53)
InChIKeyHFUXCGUNXGUEAC-UHFFFAOYSA-N
MW834.80 g/mol
LogP5.50
Rot. Bonds13

About Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate

Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate (PubChem CID 117611330) has the molecular formula C42H45F3N6O9 and a molecular weight of 834.80 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-[2-[[3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzoyl]amino]-4-pyridinyl]-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound NameTert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate
PubChem CID117611330
Molecular FormulaC42H45F3N6O9
Molecular Weight834.80 g/mol
Exact Mass834.32
IUPAC Nametert-butyl 4-oxo-2-[2-[[3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzoyl]amino]-4-pyridinyl]-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(C1)CN(C(=O)C3=C2NC(=C3)C4=CC(=NC=C4)NC(=O)C5=CC(=C(C=C5)OC(F)(F)F)NC(=O)C=C)CC6=C(C=C(C=C6OC)OC)OC
InChIInChI=1S/C42H45F3N6O9/c1-8-35(52)47-30-16-25(10-11-31(30)59-42(43,44)45)37(53)49-34-17-24(12-14-46-34)29-20-27-36(48-29)41(13-9-15-50(22-41)39(55)60-40(2,3)4)23-51(38(27)54)21-28-32(57-6)18-26(56-5)19-33(28)58-7/h8,10-12,14,16-20,48H,1,9,13,15,21-23H2,2-7H3,(H,47,52)(H,46,49,53)
InChIKeyHFUXCGUNXGUEAC-UHFFFAOYSA-N
XLogP5.50
TPSA174.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity1540

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.80
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate?
The IUPAC name of Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate (CID 117611330) is tert-butyl 4-oxo-2-[2-[[3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzoyl]amino]-4-pyridinyl]-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate?
The canonical SMILES for Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2(C1)CN(C(=O)C3=C2NC(=C3)C4=CC(=NC=C4)NC(=O)C5=CC(=C(C=C5)OC(F)(F)F)NC(=O)C=C)CC6=C(C=C(C=C6OC)OC)OC.
What is the InChIKey of Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate?
The InChIKey is HFUXCGUNXGUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N6O9/c1-8-35(52)47-30-16-25(10-11-31(30)59-42(43,44)45)37(53)49-34-17-24(12-14-46-34)29-20-27-36(48-29)41(13-9-15-50(22-41)39(55)60-40(2,3)4)23-51(38(27)54)21-28-32(57-6)18-26(56-5)19-33(28)58-7/h8,10-12,14,16-20,48H,1,9,13,15,21-23H2,2-7H3,(H,47,52)(H,46,49,53).
What are the key properties of Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate?
Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate has a molecular weight of 834.80 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2'-(2-(3-acrylamido-4-(trifluoromethoxy)benzamido)pyridin-4-yl)-4'-oxo-5'-(2,4,6-tri methoxybenzyl)-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridine]-1-carboxylate is sourced from PubChem (CID 117611330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).