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

C18H26N2O4S — CID 72864462

IUPAC1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOCC(=O)N1CC[C@]2(O)CCN(C(=O)CCc3ccsc3)C[C@@H]2C1
InChIInChI=1S/C18H26N2O4S/c1-24-12-17(22)20-8-6-18(23)5-7-19(10-15(18)11-20)16(21)3-2-14-4-9-25-13-14/h4,9,13,15,23H,2-3,5-8,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyDUBCECFCFZHXQV-CRAIPNDOSA-N
MW366.48 g/mol
LogP1.14
Rot. Bonds5

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

1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72864462) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72864462
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOCC(=O)N1CC[C@]2(O)CCN(C(=O)CCc3ccsc3)C[C@@H]2C1
InChIInChI=1S/C18H26N2O4S/c1-24-12-17(22)20-8-6-18(23)5-7-19(10-15(18)11-20)16(21)3-2-14-4-9-25-13-14/h4,9,13,15,23H,2-3,5-8,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyDUBCECFCFZHXQV-CRAIPNDOSA-N
XLogP1.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one (CID 72864462) is 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one is COCC(=O)N1CC[C@]2(O)CCN(C(=O)CCc3ccsc3)C[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is DUBCECFCFZHXQV-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-24-12-17(22)20-8-6-18(23)5-7-19(10-15(18)11-20)16(21)3-2-14-4-9-25-13-14/h4,9,13,15,23H,2-3,5-8,10-12H2,1H3/t15-,18-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one?
1-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 366.48 g/mol, XLogP of 1.14, 5 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-(2-methoxyacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72864462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).