(1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C21H26N4O5 — CID 125431073

IUPAC(1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCOCCc1noc(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1
InChIInChI=1S/C21H26N4O5/c1-21-12-14(13-6-3-4-7-15(13)29-21)18(19(22)26)20(27)25(21)10-5-8-17-23-16(24-30-17)9-11-28-2/h3-4,6-7,14,18H,5,8-12H2,1-2H3,(H2,22,26)/t14-,18-,21+/m0/s1
InChIKeyGAHIEMAERYSYCN-DHUIEDIVSA-N
MW414.46 g/mol
LogP1.42
Rot. Bonds8

About (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125431073) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125431073
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCOCCc1noc(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1
InChIInChI=1S/C21H26N4O5/c1-21-12-14(13-6-3-4-7-15(13)29-21)18(19(22)26)20(27)25(21)10-5-8-17-23-16(24-30-17)9-11-28-2/h3-4,6-7,14,18H,5,8-12H2,1-2H3,(H2,22,26)/t14-,18-,21+/m0/s1
InChIKeyGAHIEMAERYSYCN-DHUIEDIVSA-N
XLogP1.42
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125431073) is (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is COCCc1noc(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1.
What is the InChIKey of (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is GAHIEMAERYSYCN-DHUIEDIVSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21-12-14(13-6-3-4-7-15(13)29-21)18(19(22)26)20(27)25(21)10-5-8-17-23-16(24-30-17)9-11-28-2/h3-4,6-7,14,18H,5,8-12H2,1-2H3,(H2,22,26)/t14-,18-,21+/m0/s1.
What are the key properties of (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-10-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125431073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).