2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate

C31H35FN6O6 — CID 10312308

IUPAC2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCOC(=O)c5ccc(CN6CCOCC6)cc5)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C31H35FN6O6/c1-21(39)33-15-26-19-38(31(41)44-26)25-6-7-29(27(32)14-25)36-17-24-18-37(34-28(24)20-36)10-13-43-30(40)23-4-2-22(3-5-23)16-35-8-11-42-12-9-35/h2-7,14,18,26H,8-13,15-17,19-20H2,1H3,(H,33,39)/t26-/m0/s1
InChIKeyLBIUJAJBYUTBCD-SANMLTNESA-N
MW606.66 g/mol
LogP2.69
Rot. Bonds10

About 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate

2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 10312308) has the molecular formula C31H35FN6O6 and a molecular weight of 606.66 g/mol. Its IUPAC name is 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Name2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate
PubChem CID10312308
Molecular FormulaC31H35FN6O6
Molecular Weight606.66 g/mol
Exact Mass606.26
IUPAC Name2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCOC(=O)c5ccc(CN6CCOCC6)cc5)nc4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C31H35FN6O6/c1-21(39)33-15-26-19-38(31(41)44-26)25-6-7-29(27(32)14-25)36-17-24-18-37(34-28(24)20-36)10-13-43-30(40)23-4-2-22(3-5-23)16-35-8-11-42-12-9-35/h2-7,14,18,26H,8-13,15-17,19-20H2,1H3,(H,33,39)/t26-/m0/s1
InChIKeyLBIUJAJBYUTBCD-SANMLTNESA-N
XLogP2.69
TPSA118.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate (CID 10312308) is 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate is CC(=O)NC[C@H]1CN(c2ccc(N3Cc4cn(CCOC(=O)c5ccc(CN6CCOCC6)cc5)nc4C3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is LBIUJAJBYUTBCD-SANMLTNESA-N. The full InChI is InChI=1S/C31H35FN6O6/c1-21(39)33-15-26-19-38(31(41)44-26)25-6-7-29(27(32)14-25)36-17-24-18-37(34-28(24)20-36)10-13-43-30(40)23-4-2-22(3-5-23)16-35-8-11-42-12-9-35/h2-7,14,18,26H,8-13,15-17,19-20H2,1H3,(H,33,39)/t26-/m0/s1.
What are the key properties of 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate?
2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 606.66 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]ethyl 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 10312308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).