(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

C19H22N4O3 — CID 146118014

IUPAC(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCc1noc(C)c1C(=O)N1CC[C@H]2C[C@@H]1C(=O)N(Cc1ccccn1)C2
InChIInChI=1S/C19H22N4O3/c1-12-17(13(2)26-21-12)19(25)23-8-6-14-9-16(23)18(24)22(10-14)11-15-5-3-4-7-20-15/h3-5,7,14,16H,6,8-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyGEBWPTXVMAVEGJ-GOEBONIOSA-N
MW354.41 g/mol
LogP1.95
Rot. Bonds3

About (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one

(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (PubChem CID 146118014) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.

Molecular Properties

Compound Name(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
PubChem CID146118014
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
SMILESCc1noc(C)c1C(=O)N1CC[C@H]2C[C@@H]1C(=O)N(Cc1ccccn1)C2
InChIInChI=1S/C19H22N4O3/c1-12-17(13(2)26-21-12)19(25)23-8-6-14-9-16(23)18(24)22(10-14)11-15-5-3-4-7-20-15/h3-5,7,14,16H,6,8-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyGEBWPTXVMAVEGJ-GOEBONIOSA-N
XLogP1.95
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one with MolForge

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Related Compounds

(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(2-methoxyethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146117971
(1R,5S)-2-cyclopentyl-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118022
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533
4-[[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97452960
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]methanone
CID 163347120
3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72921446
[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 124810695
(1R,5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(3-fluorophenyl)methyl]-2,7-diazabicyclo[3.3.1]nonan-8-one
CID 146118109
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768613
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 124981984
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-(pyridin-2-ylmethyl)imidazolidin-2-one
CID 123271775

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The IUPAC name of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one (CID 146118014) is (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one.
What is the SMILES notation for (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The canonical SMILES for (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is Cc1noc(C)c1C(=O)N1CC[C@H]2C[C@@H]1C(=O)N(Cc1ccccn1)C2.
What is the InChIKey of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
The InChIKey is GEBWPTXVMAVEGJ-GOEBONIOSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-17(13(2)26-21-12)19(25)23-8-6-14-9-16(23)18(24)22(10-14)11-15-5-3-4-7-20-15/h3-5,7,14,16H,6,8-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one?
(1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one has a molecular weight of 354.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7-(pyridin-2-ylmethyl)-2,7-diazabicyclo[3.3.1]nonan-8-one is sourced from PubChem (CID 146118014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).