(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

C18H27N3O4 — CID 164636801

IUPAC(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
SMILESCc1onc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CC(C)C)C2)c1CO
InChIInChI=1S/C18H27N3O4/c1-11(2)8-21-15-6-7-20(9-13(15)4-5-16(21)23)18(24)17-14(10-22)12(3)25-19-17/h11,13,15,22H,4-10H2,1-3H3/t13-,15+/m1/s1
InChIKeyWVADDYGSGSOUCN-HIFRSBDPSA-N
MW349.43 g/mol
LogP1.58
Rot. Bonds4

About (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

(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 (PubChem CID 164636801) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164636801
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(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
SMILESCc1onc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CC(C)C)C2)c1CO
InChIInChI=1S/C18H27N3O4/c1-11(2)8-21-15-6-7-20(9-13(15)4-5-16(21)23)18(24)17-14(10-22)12(3)25-19-17/h11,13,15,22H,4-10H2,1-3H3/t13-,15+/m1/s1
InChIKeyWVADDYGSGSOUCN-HIFRSBDPSA-N
XLogP1.58
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1onc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CC(C)C)C2)c1CO.
What is the InChIKey of (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?
The InChIKey is WVADDYGSGSOUCN-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)8-21-15-6-7-20(9-13(15)4-5-16(21)23)18(24)17-14(10-22)12(3)25-19-17/h11,13,15,22H,4-10H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 349.43 g/mol, XLogP of 1.58, 4 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-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 164636801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).