2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid

C24H20N2O4 — CID 143846400

IUPAC2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
SMILESC=Cc1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C(C)(C)C(=O)O
InChIInChI=1S/C24H20N2O4/c1-4-16-9-10-17-20(24(2,3)23(28)29)18-11-12-19(26-22(18)30-21(17)25-16)15-7-5-14(13-27)6-8-15/h4-13,20H,1H2,2-3H3,(H,28,29)
InChIKeyOXIOTRHVNZYRIB-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.95
Rot. Bonds5

About 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid

2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid (PubChem CID 143846400) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
PubChem CID143846400
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
SMILESC=Cc1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C(C)(C)C(=O)O
InChIInChI=1S/C24H20N2O4/c1-4-16-9-10-17-20(24(2,3)23(28)29)18-11-12-19(26-22(18)30-21(17)25-16)15-7-5-14(13-27)6-8-15/h4-13,20H,1H2,2-3H3,(H,28,29)
InChIKeyOXIOTRHVNZYRIB-UHFFFAOYSA-N
XLogP4.95
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[5-(dimethylamino)-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 143846458
2-[(9S)-5-[4-(2-hydroxypropan-2-yl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid
CID 58091560
4-(9,13-dimethyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)benzaldehyde
CID 89134715
4-[9-(2-carboxypropan-2-yl)-13-chloro-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzoic acid;4-[13-chloro-9-[2-methyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]-N-ethyl-N-methylbenzamide
CID 158645061
5-[[2-[(9S)-5-[4-[ethyl(methyl)carbamoyl]phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]amino]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 58091572
[N-[2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoyl]carbamimidoyl] methanimidothioate
CID 143846403
2-[5-[4-(dimethylcarbamoyl)phenyl]-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]prop-2-enoic acid
CID 88983508
2-[9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-formyl-2-methylpropanamide
CID 123142426
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889
N-acetyl-2-[(5S)-9-fluoro-2-[4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
CID 118707969
4-(9-hydroxy-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)-N,N-dimethylbenzamide
CID 58091494
2-methyl-2-[(5S)-2-(3-methylphenyl)-5H-chromeno[2,3-b]pyridin-5-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 56595708

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid (CID 143846400) is 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid is C=Cc1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C(C)(C)C(=O)O.
What is the InChIKey of 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
The InChIKey is OXIOTRHVNZYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-4-16-9-10-17-20(24(2,3)23(28)29)18-11-12-19(26-22(18)30-21(17)25-16)15-7-5-14(13-27)6-8-15/h4-13,20H,1H2,2-3H3,(H,28,29).
What are the key properties of 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid?
2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethenyl-13-(4-formylphenyl)-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid is sourced from PubChem (CID 143846400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).