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

C21H26N4O4 — CID 125430362

IUPAC(1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC(C)c1noc(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1
InChIInChI=1S/C21H26N4O4/c1-12(2)19-23-16(29-24-19)9-6-10-25-20(27)17(18(22)26)14-11-21(25,3)28-15-8-5-4-7-13(14)15/h4-5,7-8,12,14,17H,6,9-11H2,1-3H3,(H2,22,26)/t14-,17-,21+/m0/s1
InChIKeyJLPTUTFSKOOYBO-XXHMAFKTSA-N
MW398.46 g/mol
LogP2.35
Rot. Bonds6

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

(1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125430362) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125430362
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC(C)c1noc(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1
InChIInChI=1S/C21H26N4O4/c1-12(2)19-23-16(29-24-19)9-6-10-25-20(27)17(18(22)26)14-11-21(25,3)28-15-8-5-4-7-13(14)15/h4-5,7-8,12,14,17H,6,9-11H2,1-3H3,(H2,22,26)/t14-,17-,21+/m0/s1
InChIKeyJLPTUTFSKOOYBO-XXHMAFKTSA-N
XLogP2.35
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125430362) is (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-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)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is CC(C)c1noc(CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1.
What is the InChIKey of (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is JLPTUTFSKOOYBO-XXHMAFKTSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12(2)19-23-16(29-24-19)9-6-10-25-20(27)17(18(22)26)14-11-21(25,3)28-15-8-5-4-7-13(14)15/h4-5,7-8,12,14,17H,6,9-11H2,1-3H3,(H2,22,26)/t14-,17-,21+/m0/s1.
What are the key properties of (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-9-methyl-11-oxo-10-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125430362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).