1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone

C16H24N2O3S — CID 72898095

IUPAC1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@]2(O)CCN(Cc3ccsc3)C[C@@H]2C1
InChIInChI=1S/C16H24N2O3S/c1-21-11-15(19)18-6-4-16(20)3-5-17(9-14(16)10-18)8-13-2-7-22-12-13/h2,7,12,14,20H,3-6,8-11H2,1H3/t14-,16-/m1/s1
InChIKeyRKKXLCKCODFSEC-GDBMZVCRSA-N
MW324.45 g/mol
LogP1.18
Rot. Bonds4

About 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone

1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone (PubChem CID 72898095) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
PubChem CID72898095
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@]2(O)CCN(Cc3ccsc3)C[C@@H]2C1
InChIInChI=1S/C16H24N2O3S/c1-21-11-15(19)18-6-4-16(20)3-5-17(9-14(16)10-18)8-13-2-7-22-12-13/h2,7,12,14,20H,3-6,8-11H2,1H3/t14-,16-/m1/s1
InChIKeyRKKXLCKCODFSEC-GDBMZVCRSA-N
XLogP1.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone (CID 72898095) is 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone is COCC(=O)N1CC[C@]2(O)CCN(Cc3ccsc3)C[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
The InChIKey is RKKXLCKCODFSEC-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-21-11-15(19)18-6-4-16(20)3-5-17(9-14(16)10-18)8-13-2-7-22-12-13/h2,7,12,14,20H,3-6,8-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone?
1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone has a molecular weight of 324.45 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-hydroxy-7-(thiophen-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone is sourced from PubChem (CID 72898095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).