(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H23N5O3 — CID 133135877

IUPAC(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccn(C)n1)C2
InChIInChI=1S/C18H23N5O3/c1-11-15(12(2)26-20-11)10-23-14-5-4-13(17(23)24)8-22(9-14)18(25)16-6-7-21(3)19-16/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyMGTHEURVBYSTBL-KGLIPLIRSA-N
MW357.41 g/mol
LogP1.29
Rot. Bonds3

About (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133135877) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133135877
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccn(C)n1)C2
InChIInChI=1S/C18H23N5O3/c1-11-15(12(2)26-20-11)10-23-14-5-4-13(17(23)24)8-22(9-14)18(25)16-6-7-21(3)19-16/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1
InChIKeyMGTHEURVBYSTBL-KGLIPLIRSA-N
XLogP1.29
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133135877) is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1ccn(C)n1)C2.
What is the InChIKey of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is MGTHEURVBYSTBL-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-15(12(2)26-20-11)10-23-14-5-4-13(17(23)24)8-22(9-14)18(25)16-6-7-21(3)19-16/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 357.41 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133135877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).