ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate

C34H25NO4 — CID 102217096

IUPACethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(=O)c3ccccc32)C12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C34H25NO4/c1-3-39-33(38)28-20(2)35(19-21-11-5-4-6-12-21)30-23-15-7-8-16-24(23)31(36)29(30)34(28)26-18-10-14-22-13-9-17-25(27(22)26)32(34)37/h4-18H,3,19H2,1-2H3
InChIKeyMZPMZGDQIHYCBL-UHFFFAOYSA-N
MW511.58 g/mol
LogP6.23
Rot. Bonds4

About ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate

ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate (PubChem CID 102217096) has the molecular formula C34H25NO4 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
PubChem CID102217096
Molecular FormulaC34H25NO4
Molecular Weight511.58 g/mol
Exact Mass511.18
IUPAC Nameethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(=O)c3ccccc32)C12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C34H25NO4/c1-3-39-33(38)28-20(2)35(19-21-11-5-4-6-12-21)30-23-15-7-8-16-24(23)31(36)29(30)34(28)26-18-10-14-22-13-9-17-25(27(22)26)32(34)37/h4-18H,3,19H2,1-2H3
InChIKeyMZPMZGDQIHYCBL-UHFFFAOYSA-N
XLogP6.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

Analyze ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate with MolForge

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Related Compounds

ethyl 7'-amino-1',2,3'-trioxo-2'-phenylspiro[acenaphthylene-1,5'-pyrazolo[1,2-a][1,2,4]triazole]-6'-carboxylate
CID 102580534
ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
4'-benzoyl-1'-benzyl-2-(4-methoxyphenyl)-5'-phenylspiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-pyrrole]-2',10,14-trione
CID 138858450
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl (3R,10aS)-2'-oxo-2-phenylspiro[10,10a-dihydro-5H-pyrrolo[1,2-b]isoquinoline-3,1'-acenaphthylene]-1-carboxylate
CID 11626962
ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162807491
ethyl (4S)-2-amino-1'-(2-ethoxy-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 28697862
ethyl (4S)-2-amino-1'-(2-amino-2-oxoethyl)-2'-methyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29093481
ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 15417168
ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 177418002
benzyl (4R)-2-amino-1',2'-dimethyl-5'-oxospiro[indeno[2,1-d][1,3]oxazole-4,4'-pyrrole]-3'-carboxylate
CID 29056079

Frequently Asked Questions

What is the IUPAC name of ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate?
The IUPAC name of ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate (CID 102217096) is ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate.
What is the SMILES notation for ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate?
The canonical SMILES for ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(=O)c3ccccc32)C12C(=O)c1cccc3cccc2c13.
What is the InChIKey of ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate?
The InChIKey is MZPMZGDQIHYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO4/c1-3-39-33(38)28-20(2)35(19-21-11-5-4-6-12-21)30-23-15-7-8-16-24(23)31(36)29(30)34(28)26-18-10-14-22-13-9-17-25(27(22)26)32(34)37/h4-18H,3,19H2,1-2H3.
What are the key properties of ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate?
ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-benzyl-2'-methyl-2,5'-dioxospiro[acenaphthylene-1,4'-indeno[1,2-b]pyridine]-3'-carboxylate is sourced from PubChem (CID 102217096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).