(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H25N3O2S — CID 56904408

IUPAC(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]21
InChIInChI=1S/C17H25N3O2S/c1-18-7-9-20-15-6-8-19(12-13(15)4-5-16(20)21)17(22)11-14-3-2-10-23-14/h2-3,10,13,15,18H,4-9,11-12H2,1H3/t13-,15+/m0/s1
InChIKeyBFERDWTZKONRGU-DZGCQCFKSA-N
MW335.47 g/mol
LogP1.35
Rot. Bonds5

About (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56904408) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56904408
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCNCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]21
InChIInChI=1S/C17H25N3O2S/c1-18-7-9-20-15-6-8-19(12-13(15)4-5-16(20)21)17(22)11-14-3-2-10-23-14/h2-3,10,13,15,18H,4-9,11-12H2,1H3/t13-,15+/m0/s1
InChIKeyBFERDWTZKONRGU-DZGCQCFKSA-N
XLogP1.35
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56904408) is (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CNCCN1C(=O)CC[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BFERDWTZKONRGU-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-18-7-9-20-15-6-8-19(12-13(15)4-5-16(20)21)17(22)11-14-3-2-10-23-14/h2-3,10,13,15,18H,4-9,11-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 335.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-thiophen-2-ylacetyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56904408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).