(4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H28N4O2 — CID 70745118

IUPAC(4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nnc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccc3)C2)o1
InChIInChI=1S/C21H28N4O2/c1-2-19-22-23-20(27-19)15-24-12-11-18-17(14-24)8-9-21(26)25(18)13-10-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18+/m0/s1
InChIKeyGEIVNPVSBZWOFT-ZWKOTPCHSA-N
MW368.48 g/mol
LogP2.69
Rot. Bonds6

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

(4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70745118) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70745118
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nnc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccc3)C2)o1
InChIInChI=1S/C21H28N4O2/c1-2-19-22-23-20(27-19)15-24-12-11-18-17(14-24)8-9-21(26)25(18)13-10-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18+/m0/s1
InChIKeyGEIVNPVSBZWOFT-ZWKOTPCHSA-N
XLogP2.69
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70745118) is (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1nnc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccc3)C2)o1.
What is the InChIKey of (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GEIVNPVSBZWOFT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-19-22-23-20(27-19)15-24-12-11-18-17(14-24)8-9-21(26)25(18)13-10-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70745118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).