tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C33H40FN5O8 — CID 86727268

IUPACtert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C)c(F)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)cc2c1
InChIInChI=1S/C33H40FN5O8/c1-8-45-29(41)18-9-11-38-15-19(14-20(38)13-18)26-24-21(16-39(28(24)40)31(43)47-33(5,6)7)25(34)27(37-26)35-22-10-12-44-17-23(22)36-30(42)46-32(2,3)4/h9,11,13-15,22-23H,8,10,12,16-17H2,1-7H3,(H,35,37)(H,36,42)/t22-,23+/m1/s1
InChIKeyBJIGAOSHOJWBLD-PKTZIBPZSA-N
MW653.71 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 86727268) has the molecular formula C33H40FN5O8 and a molecular weight of 653.71 g/mol. Its IUPAC name is tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID86727268
Molecular FormulaC33H40FN5O8
Molecular Weight653.71 g/mol
Exact Mass653.29
IUPAC Nametert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C)c(F)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)cc2c1
InChIInChI=1S/C33H40FN5O8/c1-8-45-29(41)18-9-11-38-15-19(14-20(38)13-18)26-24-21(16-39(28(24)40)31(43)47-33(5,6)7)25(34)27(37-26)35-22-10-12-44-17-23(22)36-30(42)46-32(2,3)4/h9,11,13-15,22-23H,8,10,12,16-17H2,1-7H3,(H,35,37)(H,36,42)/t22-,23+/m1/s1
InChIKeyBJIGAOSHOJWBLD-PKTZIBPZSA-N
XLogP5.30
TPSA149.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 86727268) is tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CCOC(=O)c1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4NC(=O)OC(C)(C)C)c(F)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)cc2c1.
What is the InChIKey of tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is BJIGAOSHOJWBLD-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H40FN5O8/c1-8-45-29(41)18-9-11-38-15-19(14-20(38)13-18)26-24-21(16-39(28(24)40)31(43)47-33(5,6)7)25(34)27(37-26)35-22-10-12-44-17-23(22)36-30(42)46-32(2,3)4/h9,11,13-15,22-23H,8,10,12,16-17H2,1-7H3,(H,35,37)(H,36,42)/t22-,23+/m1/s1.
What are the key properties of tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 653.71 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-ethoxycarbonylindolizin-2-yl)-7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 86727268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).