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

C21H31N3O2 — CID 56907754

IUPAC(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)on1
InChIInChI=1S/C21H31N3O2/c1-16-13-19(26-22-16)15-23-11-10-20-18(14-23)7-8-21(25)24(20)12-9-17-5-3-2-4-6-17/h5,13,18,20H,2-4,6-12,14-15H2,1H3/t18-,20+/m0/s1
InChIKeyGCKPZMBVUYBSTN-AZUAARDMSA-N
MW357.50 g/mol
LogP3.69
Rot. Bonds5

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

(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56907754) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56907754
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)on1
InChIInChI=1S/C21H31N3O2/c1-16-13-19(26-22-16)15-23-11-10-20-18(14-23)7-8-21(25)24(20)12-9-17-5-3-2-4-6-17/h5,13,18,20H,2-4,6-12,14-15H2,1H3/t18-,20+/m0/s1
InChIKeyGCKPZMBVUYBSTN-AZUAARDMSA-N
XLogP3.69
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56914561
1-[2-(cyclohexen-1-yl)ethyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]imidazolidine-2,4,5-trione
CID 18099885
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-pyrazin-2-yl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915102
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893056
(4aR,8aS)-1-[2-(cyclohexen-1-yl)ethyl]-6-(2-cyclopropylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133129226
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913841
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-[(1-methylpyrazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56910512
(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-[(5-methyl-1H-imidazol-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882583
(5S)-5-ethoxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]pyrrolidin-2-one
CID 100928844
(4aR,8aS)-6-(furan-2-ylmethyl)-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133128744
(6S)-6-ethoxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]piperidin-2-one
CID 100928847
5-[(3-fluoropiperidin-1-yl)methyl]-3-methyl-1,2-oxazole
CID 171704888

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56907754) is (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCC3=CCCCC3)C2)on1.
What is the InChIKey of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is GCKPZMBVUYBSTN-AZUAARDMSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-13-19(26-22-16)15-23-11-10-20-18(14-23)7-8-21(25)24(20)12-9-17-5-3-2-4-6-17/h5,13,18,20H,2-4,6-12,14-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 357.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(cyclohexen-1-yl)ethyl]-6-[(3-methyl-1,2-oxazol-5-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).