(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

C21H26N4O3 — CID 125428591

IUPAC(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
SMILESCc1nn(C)c(C)c1CCN1C(=O)[C@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C21H26N4O3/c1-12-14(13(2)24(4)23-12)9-10-25-20(27)18(19(22)26)16-11-21(25,3)28-17-8-6-5-7-15(16)17/h5-8,16,18H,9-11H2,1-4H3,(H2,22,26)/t16-,18-,21+/m0/s1
InChIKeyPUZSIBJKYQPBNP-DJPFJPOOSA-N
MW382.46 g/mol
LogP1.81
Rot. Bonds4

About (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

(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 (PubChem CID 125428591) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125428591
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(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
SMILESCc1nn(C)c(C)c1CCN1C(=O)[C@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C21H26N4O3/c1-12-14(13(2)24(4)23-12)9-10-25-20(27)18(19(22)26)16-11-21(25,3)28-17-8-6-5-7-15(16)17/h5-8,16,18H,9-11H2,1-4H3,(H2,22,26)/t16-,18-,21+/m0/s1
InChIKeyPUZSIBJKYQPBNP-DJPFJPOOSA-N
XLogP1.81
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(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,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429237
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,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
(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
(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
10-[3-[3-(benzenesulfonylmethyl)-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 127254476
(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427985
10-[3-[3-[(4-chlorophenyl)methyl]-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 128962965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)c(C)c1CCN1C(=O)[C@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12.
What is the InChIKey of (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?
The InChIKey is PUZSIBJKYQPBNP-DJPFJPOOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-12-14(13(2)24(4)23-12)9-10-25-20(27)18(19(22)26)16-11-21(25,3)28-17-8-6-5-7-15(16)17/h5-8,16,18H,9-11H2,1-4H3,(H2,22,26)/t16-,18-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.46 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125428591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).