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

C24H23N3O4 — CID 143846458

IUPAC2-[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
SMILESCN(C)c1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C(C)(C)C(=O)O
InChIInChI=1S/C24H23N3O4/c1-24(2,23(29)30)20-16-9-11-18(15-7-5-14(13-28)6-8-15)25-21(16)31-22-17(20)10-12-19(26-22)27(3)4/h5-13,20H,1-4H3,(H,29,30)
InChIKeySDHALYKUDSOKJX-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.37
Rot. Bonds5

About 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

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 (PubChem CID 143846458) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID143846458
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name2-[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
SMILESCN(C)c1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C(C)(C)C(=O)O
InChIInChI=1S/C24H23N3O4/c1-24(2,23(29)30)20-16-9-11-18(15-7-5-14(13-28)6-8-15)25-21(16)31-22-17(20)10-12-19(26-22)27(3)4/h5-13,20H,1-4H3,(H,29,30)
InChIKeySDHALYKUDSOKJX-UHFFFAOYSA-N
XLogP4.37
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-Ethoxy-1-[4-(trifluoromethyl)piperidin-1-yl]isoquinoline-6-carboxylic acid
CID 166552588
[N-[2-[5-(dimethylamino)-13-[4-(dimethylcarbamoyl)-3-fluorophenyl]-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 173486061
2-[(5S)-2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
CID 57618129
2-methyl-2-[(5S)-2-(3-methylpiperidin-1-yl)-5H-chromeno[2,3-b]pyridin-5-yl]propanoic acid
CID 57618150
2-methyl-2-(2-morpholin-4-yl-5H-chromeno[2,3-b]pyridin-5-yl)propanoic acid
CID 57618189
2-methyl-2-[(5R)-2-piperidin-1-yl-5H-chromeno[2,3-b]pyridin-5-yl]propanoic acid
CID 57618197
2-methyl-2-[2-(4-methylpiperazin-1-yl)-5H-chromeno[2,3-b]pyridin-5-yl]propanoic acid
CID 57618213
2-methyl-2-[(5S)-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]propanoic acid
CID 57618236
2-[2-[4-(dimethylcarbamoyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
CID 57618252
2-methyl-2-(2-piperidin-1-yl-5H-chromeno[2,3-b]pyridin-5-yl)propanoic acid
CID 57618288
2-methyl-2-[(5S)-2-piperidin-1-yl-5H-chromeno[2,3-b]pyridin-5-yl]propanoic acid
CID 57618299
2-[(5S)-2-(dimethylamino)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid
CID 57618310

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc2c(n1)Oc1nc(-c3ccc(C=O)cc3)ccc1C2C(C)(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is SDHALYKUDSOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-24(2,23(29)30)20-16-9-11-18(15-7-5-14(13-28)6-8-15)25-21(16)31-22-17(20)10-12-19(26-22)27(3)4/h5-13,20H,1-4H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 417.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143846458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).