tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate

C20H22N4O5 — CID 169330920

IUPACtert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H22N4O5/c1-10-5-11(9-22-19(28)29-20(2,3)4)7-12(6-10)24-14(25)8-13-15(16(24)21)18(27)23-17(13)26/h5-8H,9,21H2,1-4H3,(H,22,28)(H,23,26,27)
InChIKeyQJKVKQIYZHGDCB-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate

tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate (PubChem CID 169330920) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate
PubChem CID169330920
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C20H22N4O5/c1-10-5-11(9-22-19(28)29-20(2,3)4)7-12(6-10)24-14(25)8-13-15(16(24)21)18(27)23-17(13)26/h5-8H,9,21H2,1-4H3,(H,22,28)(H,23,26,27)
InChIKeyQJKVKQIYZHGDCB-UHFFFAOYSA-N
XLogP1.64
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate (CID 169330920) is tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate?
The InChIKey is QJKVKQIYZHGDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-10-5-11(9-22-19(28)29-20(2,3)4)7-12(6-10)24-14(25)8-13-15(16(24)21)18(27)23-17(13)26/h5-8H,9,21H2,1-4H3,(H,22,28)(H,23,26,27).
What are the key properties of tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate?
tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate has a molecular weight of 398.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate is sourced from PubChem (CID 169330920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).