5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C35H33N3O4 — CID 3802213

IUPAC5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCNCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O
InChIInChI=1S/C35H33N3O4/c1-36-19-20-38-32(39)29-30(33(38)40)35(34(41)42,22-25-15-16-26-9-5-6-10-28(26)21-25)37-31(29)27-17-13-24(14-18-27)12-11-23-7-3-2-4-8-23/h2-18,21,29-31,36-37H,19-20,22H2,1H3,(H,41,42)
InChIKeyMJIHRPUMHAHXSJ-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.54
Rot. Bonds9

About 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3802213) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3802213
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Name5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCNCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O
InChIInChI=1S/C35H33N3O4/c1-36-19-20-38-32(39)29-30(33(38)40)35(34(41)42,22-25-15-16-26-9-5-6-10-28(26)21-25)37-31(29)27-17-13-24(14-18-27)12-11-23-7-3-2-4-8-23/h2-18,21,29-31,36-37H,19-20,22H2,1H3,(H,41,42)
InChIKeyMJIHRPUMHAHXSJ-UHFFFAOYSA-N
XLogP4.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3802213) is 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CNCCN1C(=O)C2C(c3ccc(C=Cc4ccccc4)cc3)NC(Cc3ccc4ccccc4c3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is MJIHRPUMHAHXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-36-19-20-38-32(39)29-30(33(38)40)35(34(41)42,22-25-15-16-26-9-5-6-10-28(26)21-25)37-31(29)27-17-13-24(14-18-27)12-11-23-7-3-2-4-8-23/h2-18,21,29-31,36-37H,19-20,22H2,1H3,(H,41,42).
What are the key properties of 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 559.67 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethyl]-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3802213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).