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

C18H28N4O3 — CID 56895246

IUPAC(4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cc3c(C)noc3C)CC[C@H]21
InChIInChI=1S/C18H28N4O3/c1-12-15(13(2)25-20-12)10-18(24)21-8-6-16-14(11-21)4-5-17(23)22(16)9-7-19-3/h14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyKXSCYINUWGAOFB-GOEBONIOSA-N
MW348.45 g/mol
LogP0.89
Rot. Bonds5

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

(4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56895246) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56895246
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cc3c(C)noc3C)CC[C@H]21
InChIInChI=1S/C18H28N4O3/c1-12-15(13(2)25-20-12)10-18(24)21-8-6-16-14(11-21)4-5-17(23)22(16)9-7-19-3/h14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1
InChIKeyKXSCYINUWGAOFB-GOEBONIOSA-N
XLogP0.89
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-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 (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56895246) is (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)Cc3c(C)noc3C)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KXSCYINUWGAOFB-GOEBONIOSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-15(13(2)25-20-12)10-18(24)21-8-6-16-14(11-21)4-5-17(23)22(16)9-7-19-3/h14,16,19H,4-11H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 348.45 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56895246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).