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

C19H23N3O4 — CID 125429736

IUPAC(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCN1CCCC1=O
InChIInChI=1S/C19H23N3O4/c1-19-11-13(12-5-2-3-6-14(12)26-19)16(17(20)24)18(25)22(19)10-9-21-8-4-7-15(21)23/h2-3,5-6,13,16H,4,7-11H2,1H3,(H2,20,24)/t13-,16+,19-/m0/s1
InChIKeyKTTVJEQKXYMOGC-CRFBAAHOSA-N
MW357.41 g/mol
LogP0.83
Rot. Bonds4

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

(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125429736) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125429736
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCN1CCCC1=O
InChIInChI=1S/C19H23N3O4/c1-19-11-13(12-5-2-3-6-14(12)26-19)16(17(20)24)18(25)22(19)10-9-21-8-4-7-15(21)23/h2-3,5-6,13,16H,4,7-11H2,1H3,(H2,20,24)/t13-,16+,19-/m0/s1
InChIKeyKTTVJEQKXYMOGC-CRFBAAHOSA-N
XLogP0.83
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
(1R,9R,12R)-10-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427921
10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128963256
(1R,9R,12S)-9-methyl-11-oxo-10-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125428591
(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125432036
(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
(1R,9R,12S)-9-methyl-10-[2-[(1-methylindole-2-carbonyl)amino]ethyl]-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125428715
(1R,9S,12S)-10-(2-methoxyethyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 7263628
(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 7425440
(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125431365
(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125431099
10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128962649

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125429736) is (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCN1CCCC1=O.
What is the InChIKey of (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is KTTVJEQKXYMOGC-CRFBAAHOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19-11-13(12-5-2-3-6-14(12)26-19)16(17(20)24)18(25)22(19)10-9-21-8-4-7-15(21)23/h2-3,5-6,13,16H,4,7-11H2,1H3,(H2,20,24)/t13-,16+,19-/m0/s1.
What are the key properties of (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125429736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).