(4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H29N3O3 — CID 56903798

IUPAC(4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1noc(C)c1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
InChIInChI=1S/C18H29N3O3/c1-13-16(14(2)24-19-13)12-20-9-7-17-15(11-20)5-6-18(23)21(17)8-3-4-10-22/h15,17,22H,3-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyXSQYFHNDKUKPLH-DOTOQJQBSA-N
MW335.45 g/mol
LogP1.88
Rot. Bonds6

About (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903798) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903798
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1noc(C)c1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1
InChIInChI=1S/C18H29N3O3/c1-13-16(14(2)24-19-13)12-20-9-7-17-15(11-20)5-6-18(23)21(17)8-3-4-10-22/h15,17,22H,3-12H2,1-2H3/t15-,17+/m0/s1
InChIKeyXSQYFHNDKUKPLH-DOTOQJQBSA-N
XLogP1.88
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903798) is (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1noc(C)c1CN1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1.
What is the InChIKey of (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is XSQYFHNDKUKPLH-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-16(14(2)24-19-13)12-20-9-7-17-15(11-20)5-6-18(23)21(17)8-3-4-10-22/h15,17,22H,3-12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 335.45 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).