(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

C20H24N4O3 — CID 125427921

IUPAC(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
SMILESCc1cc(C)n(CCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1
InChIInChI=1S/C20H24N4O3/c1-12-10-13(2)24(22-12)9-8-23-19(26)17(18(21)25)15-11-20(23,3)27-16-7-5-4-6-14(15)16/h4-7,10,15,17H,8-9,11H2,1-3H3,(H2,21,25)/t15-,17+,20+/m0/s1
InChIKeyNKOYLYNTEWIUGV-XAUMDUMWSA-N
MW368.44 g/mol
LogP1.73
Rot. Bonds4

About (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

(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 (PubChem CID 125427921) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125427921
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(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
SMILESCc1cc(C)n(CCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1
InChIInChI=1S/C20H24N4O3/c1-12-10-13(2)24(22-12)9-8-23-19(26)17(18(21)25)15-11-20(23,3)27-16-7-5-4-6-14(15)16/h4-7,10,15,17H,8-9,11H2,1-3H3,(H2,21,25)/t15-,17+,20+/m0/s1
InChIKeyNKOYLYNTEWIUGV-XAUMDUMWSA-N
XLogP1.73
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)n(CCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)n1.
What is the InChIKey of (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?
The InChIKey is NKOYLYNTEWIUGV-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-10-13(2)24(22-12)9-8-23-19(26)17(18(21)25)15-11-20(23,3)27-16-7-5-4-6-14(15)16/h4-7,10,15,17H,8-9,11H2,1-3H3,(H2,21,25)/t15-,17+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125427921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).