5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C35H32N6O8 — CID 3802212

IUPAC5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOC(=O)c1ccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(CCn4cnc5c4c(=O)n(C)c(=O)n5C)C(=O)C23)cc1
InChIInChI=1S/C35H32N6O8/c1-38-28-27(31(44)39(2)34(38)48)40(18-36-28)14-15-41-29(42)24-25(30(41)43)35(33(46)47,17-19-8-9-20-6-4-5-7-23(20)16-19)37-26(24)21-10-12-22(13-11-21)32(45)49-3/h4-13,16,18,24-26,37H,14-15,17H2,1-3H3,(H,46,47)
InChIKeyPYRBGEYRNWSCSM-UHFFFAOYSA-N
MW664.68 g/mol
LogP1.39
Rot. Bonds8

About 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3802212) has the molecular formula C35H32N6O8 and a molecular weight of 664.68 g/mol. Its IUPAC name is 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3802212
Molecular FormulaC35H32N6O8
Molecular Weight664.68 g/mol
Exact Mass664.23
IUPAC Name5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCOC(=O)c1ccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(CCn4cnc5c4c(=O)n(C)c(=O)n5C)C(=O)C23)cc1
InChIInChI=1S/C35H32N6O8/c1-38-28-27(31(44)39(2)34(38)48)40(18-36-28)14-15-41-29(42)24-25(30(41)43)35(33(46)47,17-19-8-9-20-6-4-5-7-23(20)16-19)37-26(24)21-10-12-22(13-11-21)32(45)49-3/h4-13,16,18,24-26,37H,14-15,17H2,1-3H3,(H,46,47)
InChIKeyPYRBGEYRNWSCSM-UHFFFAOYSA-N
XLogP1.39
TPSA174.83 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3802212) is 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COC(=O)c1ccc(C2NC(Cc3ccc4ccccc4c3)(C(=O)O)C3C(=O)N(CCn4cnc5c4c(=O)n(C)c(=O)n5C)C(=O)C23)cc1.
What is the InChIKey of 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is PYRBGEYRNWSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O8/c1-38-28-27(31(44)39(2)34(38)48)40(18-36-28)14-15-41-29(42)24-25(30(41)43)35(33(46)47,17-19-8-9-20-6-4-5-7-23(20)16-19)37-26(24)21-10-12-22(13-11-21)32(45)49-3/h4-13,16,18,24-26,37H,14-15,17H2,1-3H3,(H,46,47).
What are the key properties of 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 664.68 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1-(4-methoxycarbonylphenyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3802212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).