methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate

C22H25N5O7 — CID 169328793

IUPACmethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C22H25N5O7/c1-22(2,3)34-21(32)25-8-7-24-13-6-5-11(20(31)33-4)9-14(13)27-15(28)10-12-16(17(27)23)19(30)26-18(12)29/h5-6,9-10,24H,7-8,23H2,1-4H3,(H,25,32)(H,26,29,30)
InChIKeyNMXGSTDBLJPILS-UHFFFAOYSA-N
MW471.47 g/mol
LogP1.03
Rot. Bonds6

About methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate

methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate (PubChem CID 169328793) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
PubChem CID169328793
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Namemethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C22H25N5O7/c1-22(2,3)34-21(32)25-8-7-24-13-6-5-11(20(31)33-4)9-14(13)27-15(28)10-12-16(17(27)23)19(30)26-18(12)29/h5-6,9-10,24H,7-8,23H2,1-4H3,(H,25,32)(H,26,29,30)
InChIKeyNMXGSTDBLJPILS-UHFFFAOYSA-N
XLogP1.03
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate with MolForge

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate
CID 169330920
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
tert-butyl N-[1-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 169329640
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
CID 169331357
N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 169329586
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
tert-butyl N-[2-[2-[2-[2-[(1,3-dioxoisoindol-4-yl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 163291733
4-amino-5-[2-(benzylamino)-5-bromophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331073
4-amino-5-[2-(methylamino)-5-nitrophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327050

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
The IUPAC name of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate (CID 169328793) is methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate.
What is the SMILES notation for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
The canonical SMILES for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate is COC(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
The InChIKey is NMXGSTDBLJPILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7/c1-22(2,3)34-21(32)25-8-7-24-13-6-5-11(20(31)33-4)9-14(13)27-15(28)10-12-16(17(27)23)19(30)26-18(12)29/h5-6,9-10,24H,7-8,23H2,1-4H3,(H,25,32)(H,26,29,30).
What are the key properties of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate?
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate has a molecular weight of 471.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate is sourced from PubChem (CID 169328793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).