(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C19H29N3O4 — CID 164642179

IUPAC(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1onc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCC(C)C)C2)c1CO
InChIInChI=1S/C19H29N3O4/c1-12(2)6-9-22-16-7-8-21(10-14(16)4-5-17(22)24)19(25)18-15(11-23)13(3)26-20-18/h12,14,16,23H,4-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyFPJUPRLGJPXVQM-ZBFHGGJFSA-N
MW363.46 g/mol
LogP1.97
Rot. Bonds5

About (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 164642179) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID164642179
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1onc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCC(C)C)C2)c1CO
InChIInChI=1S/C19H29N3O4/c1-12(2)6-9-22-16-7-8-21(10-14(16)4-5-17(22)24)19(25)18-15(11-23)13(3)26-20-18/h12,14,16,23H,4-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyFPJUPRLGJPXVQM-ZBFHGGJFSA-N
XLogP1.97
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS*,8aR*)-6-[(3,5-dimethylisoxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 56895246
2-Cyclopropyl-8-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
CID 70752399
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 95551372
(4aR,8aS)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164630104
(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164636801
N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(hydroxymethyl)-N,5-dimethylisoxazole-3-carboxamide
CID 91773675
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)tetrahydro-1(2H)-pyridinyl][5-methyl-4-(1-pyrrolidinylmethyl)-3-isoxazolyl]methanone
CID 91920859
2-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine
CID 50973091
(3-{[4-(Cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5-methylisoxazol-4-yl)methanol
CID 56871321
(4aS*,8aR*)-6-{[4-(hydroxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one
CID 56900518
(4aS*,8aR*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56903798
rel-(4aS,8aR)-1-(2-aminoethyl)-6-[(3,5-dimethyl-4-isoxazolyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one hydrochloride
CID 56910887

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 164642179) is (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1onc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCC(C)C)C2)c1CO.
What is the InChIKey of (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FPJUPRLGJPXVQM-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(2)6-9-22-16-7-8-21(10-14(16)4-5-17(22)24)19(25)18-15(11-23)13(3)26-20-18/h12,14,16,23H,4-11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 363.46 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164642179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).