[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate

C35H34F2N6O7 — CID 173477162

IUPAC[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate
SMILESC/C=C(/C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C12COCCOC2
InChIInChI=1S/C35H34F2N6O7/c1-3-20(2)50-33(47)43-16-28(21-9-23(36)12-24(37)10-21)42(32(46)35(43)18-48-7-8-49-19-35)17-29(44)40-25-11-22-13-34(14-27(22)39-15-25)26-5-4-6-38-30(26)41-31(34)45/h3-6,9-12,15,28H,7-8,13-14,16-19H2,1-2H3,(H,40,44)(H,38,41,45)/b20-3-/t28-,34?/m0/s1
InChIKeyGOOUNCUSFTXPJK-BCPUORARSA-N
MW688.69 g/mol
LogP3.41
Rot. Bonds5

About [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate

[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate (PubChem CID 173477162) has the molecular formula C35H34F2N6O7 and a molecular weight of 688.69 g/mol. Its IUPAC name is [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate
PubChem CID173477162
Molecular FormulaC35H34F2N6O7
Molecular Weight688.69 g/mol
Exact Mass688.25
IUPAC Name[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate
SMILESC/C=C(/C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C12COCCOC2
InChIInChI=1S/C35H34F2N6O7/c1-3-20(2)50-33(47)43-16-28(21-9-23(36)12-24(37)10-21)42(32(46)35(43)18-48-7-8-49-19-35)17-29(44)40-25-11-22-13-34(14-27(22)39-15-25)26-5-4-6-38-30(26)41-31(34)45/h3-6,9-12,15,28H,7-8,13-14,16-19H2,1-2H3,(H,40,44)(H,38,41,45)/b20-3-/t28-,34?/m0/s1
InChIKeyGOOUNCUSFTXPJK-BCPUORARSA-N
XLogP3.41
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.69
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate?
The IUPAC name of [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate (CID 173477162) is [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate.
What is the SMILES notation for [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate?
The canonical SMILES for [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate is C/C=C(/C)OC(=O)N1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)C12COCCOC2.
What is the InChIKey of [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate?
The InChIKey is GOOUNCUSFTXPJK-BCPUORARSA-N. The full InChI is InChI=1S/C35H34F2N6O7/c1-3-20(2)50-33(47)43-16-28(21-9-23(36)12-24(37)10-21)42(32(46)35(43)18-48-7-8-49-19-35)17-29(44)40-25-11-22-13-34(14-27(22)39-15-25)26-5-4-6-38-30(26)41-31(34)45/h3-6,9-12,15,28H,7-8,13-14,16-19H2,1-2H3,(H,40,44)(H,38,41,45)/b20-3-/t28-,34?/m0/s1.
What are the key properties of [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate?
[(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate has a molecular weight of 688.69 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-en-2-yl] (3R)-3-(3,5-difluorophenyl)-5-oxo-4-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)amino]ethyl]-8,11-dioxa-1,4-diazaspiro[5.6]dodecane-1-carboxylate is sourced from PubChem (CID 173477162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).