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

C17H26N4O3 — CID 56910887

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1noc(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1
InChIInChI=1S/C17H26N4O3/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18/h13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyHKCHHCQVVVAVHU-DZGCQCFKSA-N
MW334.42 g/mol
LogP0.63
Rot. Bonds4

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

(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56910887) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56910887
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1noc(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1
InChIInChI=1S/C17H26N4O3/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18/h13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1
InChIKeyHKCHHCQVVVAVHU-DZGCQCFKSA-N
XLogP0.63
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-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)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56910887) is (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1noc(C)c1CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is HKCHHCQVVVAVHU-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11-14(12(2)24-19-11)9-17(23)20-7-5-15-13(10-20)3-4-16(22)21(15)8-6-18/h13,15H,3-10,18H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 334.42 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56910887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).