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

C19H24N4O3 — CID 133109882

IUPAC(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc[nH]c1C)C2
InChIInChI=1S/C19H24N4O3/c1-11-16(6-7-20-11)19(25)22-8-14-4-5-15(9-22)23(18(14)24)10-17-12(2)21-26-13(17)3/h6-7,14-15,20H,4-5,8-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyWMITZSAGWBUHLF-CABCVRRESA-N
MW356.43 g/mol
LogP2.19
Rot. Bonds3

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

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133109882) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-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-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133109882
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc[nH]c1C)C2
InChIInChI=1S/C19H24N4O3/c1-11-16(6-7-20-11)19(25)22-8-14-4-5-15(9-22)23(18(14)24)10-17-12(2)21-26-13(17)3/h6-7,14-15,20H,4-5,8-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyWMITZSAGWBUHLF-CABCVRRESA-N
XLogP2.19
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712568
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112584
(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
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604861
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858151
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125537
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604268
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72927332
(1S,5R)-N-cyclopentyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70718151
(1S,5R)-3-[2-(cyclopropylmethylsulfanyl)acetyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72918931
2-[(1S,5R)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 118787681
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111999

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-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-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133109882) is (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-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-(2-methyl-1H-pyrrole-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-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc[nH]c1C)C2.
What is the InChIKey of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is WMITZSAGWBUHLF-CABCVRRESA-N. The full InChI is InChI=1S/C19H24N4O3/c1-11-16(6-7-20-11)19(25)22-8-14-4-5-15(9-22)23(18(14)24)10-17-12(2)21-26-13(17)3/h6-7,14-15,20H,4-5,8-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 356.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133109882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).