3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride

C18H28ClN3O3 — CID 172913281

IUPAC3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride
SMILESCc1ccn(CCC(C)C)c(=O)c1C(=O)N1C[C@@H]2NCCO[C@@H]2C1.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-12(2)4-7-20-8-5-13(3)16(17(20)22)18(23)21-10-14-15(11-21)24-9-6-19-14;/h5,8,12,14-15,19H,4,6-7,9-11H2,1-3H3;1H/t14-,15+;/m0./s1
InChIKeyWTLXOYJRLZNDMU-LDXVYITESA-N
MW369.89 g/mol
LogP1.44
Rot. Bonds4

About 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride

3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride (PubChem CID 172913281) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride
PubChem CID172913281
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Name3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride
SMILESCc1ccn(CCC(C)C)c(=O)c1C(=O)N1C[C@@H]2NCCO[C@@H]2C1.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-12(2)4-7-20-8-5-13(3)16(17(20)22)18(23)21-10-14-15(11-21)24-9-6-19-14;/h5,8,12,14-15,19H,4,6-7,9-11H2,1-3H3;1H/t14-,15+;/m0./s1
InChIKeyWTLXOYJRLZNDMU-LDXVYITESA-N
XLogP1.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride with MolForge

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Related Compounds

4-methyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)piperidine-1-carbonyl]pyridin-2-one
CID 172668959
4-methyl-1-(3-methylbutyl)-2-oxo-N-(2-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 172671667
4-methyl-1-(3-methylbutyl)-2-oxo-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 172664709
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(4-ethylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 154910846
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 154910933
4-methyl-1-(3-methylbutyl)-2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-3-carboxamide
CID 172665223
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-1-(piperidin-3-ylmethyl)pyridin-2-one;hydrochloride
CID 172912361
tert-butyl (4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 95002398
4-methyl-1-(3-methylbutyl)-N-(5-methyl-3-pyridinyl)-2-oxopyridine-3-carboxamide
CID 172669432
N-(2-hydroxy-6-methylphenyl)-4-methyl-1-(3-methylbutyl)-2-oxopyridine-3-carboxamide
CID 172665336
4-methyl-1-(2-morpholin-4-ylethyl)-3-(thiomorpholine-4-carbonyl)pyridin-2-one
CID 172661079
3-methyl-1-(3-methylbutyl)pyridin-2-one
CID 59562300

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride?
The IUPAC name of 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride (CID 172913281) is 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride?
The canonical SMILES for 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride is Cc1ccn(CCC(C)C)c(=O)c1C(=O)N1C[C@@H]2NCCO[C@@H]2C1.Cl.
What is the InChIKey of 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride?
The InChIKey is WTLXOYJRLZNDMU-LDXVYITESA-N. The full InChI is InChI=1S/C18H27N3O3.ClH/c1-12(2)4-7-20-8-5-13(3)16(17(20)22)18(23)21-10-14-15(11-21)24-9-6-19-14;/h5,8,12,14-15,19H,4,6-7,9-11H2,1-3H3;1H/t14-,15+;/m0./s1.
What are the key properties of 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride?
3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-4-methyl-1-(3-methylbutyl)pyridin-2-one;hydrochloride is sourced from PubChem (CID 172913281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).