(1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C19H24N6O4 — CID 125430943

IUPAC(1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCOCn1ncnc1NCCN1C(=O)[C@@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C19H24N6O4/c1-19-9-13(12-5-3-4-6-14(12)29-19)15(16(20)26)17(27)24(19)8-7-21-18-22-10-23-25(18)11-28-2/h3-6,10,13,15H,7-9,11H2,1-2H3,(H2,20,26)(H,21,22,23)/t13-,15+,19+/m0/s1
InChIKeyMSPMGKVQFNPTPB-ZBQZNYHESA-N
MW400.44 g/mol
LogP0.52
Rot. Bonds7

About (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125430943) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-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,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125430943
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name(1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCOCn1ncnc1NCCN1C(=O)[C@@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C19H24N6O4/c1-19-9-13(12-5-3-4-6-14(12)29-19)15(16(20)26)17(27)24(19)8-7-21-18-22-10-23-25(18)11-28-2/h3-6,10,13,15H,7-9,11H2,1-2H3,(H2,20,26)(H,21,22,23)/t13-,15+,19+/m0/s1
InChIKeyMSPMGKVQFNPTPB-ZBQZNYHESA-N
XLogP0.52
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-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,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125430943) is (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-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,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-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,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is COCn1ncnc1NCCN1C(=O)[C@@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12.
What is the InChIKey of (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is MSPMGKVQFNPTPB-ZBQZNYHESA-N. The full InChI is InChI=1S/C19H24N6O4/c1-19-9-13(12-5-3-4-6-14(12)29-19)15(16(20)26)17(27)24(19)8-7-21-18-22-10-23-25(18)11-28-2/h3-6,10,13,15H,7-9,11H2,1-2H3,(H2,20,26)(H,21,22,23)/t13-,15+,19+/m0/s1.
What are the key properties of (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-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 400.44 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R)-10-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-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 125430943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).