tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

C32H40FN5O5 — CID 90035484

IUPACtert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESC/C(=C/CC1CN(C(=O)OC(C)(C)C)C(=O)c2cc(-c3cccc4nc(C)c(F)nc34)[nH]c21)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40FN5O5/c1-18(16-37(9)29(40)42-31(3,4)5)13-14-20-17-38(30(41)43-32(6,7)8)28(39)22-15-24(35-25(20)22)21-11-10-12-23-26(21)36-27(33)19(2)34-23/h10-13,15,20,35H,14,16-17H2,1-9H3/b18-13-
InChIKeyUTPHUTNLDZROPD-AQTBWJFISA-N
MW593.70 g/mol
LogP6.75
Rot. Bonds5

About tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90035484) has the molecular formula C32H40FN5O5 and a molecular weight of 593.70 g/mol. Its IUPAC name is tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90035484
Molecular FormulaC32H40FN5O5
Molecular Weight593.70 g/mol
Exact Mass593.30
IUPAC Nametert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESC/C(=C/CC1CN(C(=O)OC(C)(C)C)C(=O)c2cc(-c3cccc4nc(C)c(F)nc34)[nH]c21)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H40FN5O5/c1-18(16-37(9)29(40)42-31(3,4)5)13-14-20-17-38(30(41)43-32(6,7)8)28(39)22-15-24(35-25(20)22)21-11-10-12-23-26(21)36-27(33)19(2)34-23/h10-13,15,20,35H,14,16-17H2,1-9H3/b18-13-
InChIKeyUTPHUTNLDZROPD-AQTBWJFISA-N
XLogP6.75
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate (CID 90035484) is tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate is C/C(=C/CC1CN(C(=O)OC(C)(C)C)C(=O)c2cc(-c3cccc4nc(C)c(F)nc34)[nH]c21)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is UTPHUTNLDZROPD-AQTBWJFISA-N. The full InChI is InChI=1S/C32H40FN5O5/c1-18(16-37(9)29(40)42-31(3,4)5)13-14-20-17-38(30(41)43-32(6,7)8)28(39)22-15-24(35-25(20)22)21-11-10-12-23-26(21)36-27(33)19(2)34-23/h10-13,15,20,35H,14,16-17H2,1-9H3/b18-13-.
What are the key properties of tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 593.70 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-fluoro-2-methylquinoxalin-5-yl)-7-[(Z)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enyl]-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90035484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).