2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate

C29H23N3O8 — CID 54282835

IUPAC2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(-n2c(O)c3c(c2O)-c2c-3c(O)n(C)c2O)c1
InChIInChI=1S/C29H23N3O8/c1-14-10-16(29(39)40-9-8-31-19(33)13-18(24(31)34)15-6-4-3-5-7-15)12-17(11-14)32-27(37)22-20-21(23(22)28(32)38)26(36)30(2)25(20)35/h3-7,10-13,35-38H,8-9H2,1-2H3
InChIKeyRRZOKCURYMPJMI-UHFFFAOYSA-N
MW541.52 g/mol
LogP3.20
Rot. Bonds6

About 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate

2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate (PubChem CID 54282835) has the molecular formula C29H23N3O8 and a molecular weight of 541.52 g/mol. Its IUPAC name is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate.

Molecular Properties

Compound Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
PubChem CID54282835
Molecular FormulaC29H23N3O8
Molecular Weight541.52 g/mol
Exact Mass541.15
IUPAC Name2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate
SMILESCc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(-n2c(O)c3c(c2O)-c2c-3c(O)n(C)c2O)c1
InChIInChI=1S/C29H23N3O8/c1-14-10-16(29(39)40-9-8-31-19(33)13-18(24(31)34)15-6-4-3-5-7-15)12-17(11-14)32-27(37)22-20-21(23(22)28(32)38)26(36)30(2)25(20)35/h3-7,10-13,35-38H,8-9H2,1-2H3
InChIKeyRRZOKCURYMPJMI-UHFFFAOYSA-N
XLogP3.20
TPSA154.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate with MolForge

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Related Compounds

2-(2,5-Dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate
CID 54207153

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
The IUPAC name of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate (CID 54282835) is 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate.
What is the SMILES notation for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
The canonical SMILES for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate is Cc1cc(C(=O)OCCN2C(=O)C=C(c3ccccc3)C2=O)cc(-n2c(O)c3c(c2O)-c2c-3c(O)n(C)c2O)c1.
What is the InChIKey of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
The InChIKey is RRZOKCURYMPJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O8/c1-14-10-16(29(39)40-9-8-31-19(33)13-18(24(31)34)15-6-4-3-5-7-15)12-17(11-14)32-27(37)22-20-21(23(22)28(32)38)26(36)30(2)25(20)35/h3-7,10-13,35-38H,8-9H2,1-2H3.
What are the key properties of 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate?
2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate has a molecular weight of 541.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-3-phenylpyrrol-1-yl)ethyl 3-methyl-5-(3,5,8,10-tetrahydroxy-9-methyl-4,9-diazatricyclo[5.3.0.02,6]deca-1(10),2,5,7-tetraen-4-yl)benzoate is sourced from PubChem (CID 54282835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).