1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone

C22H28N2OS — CID 126465227

IUPAC1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C22H28N2OS/c1-17-5-2-3-6-19(17)13-22(25)24-10-4-7-20-15-23(11-8-21(20)24)14-18-9-12-26-16-18/h2-3,5-6,9,12,16,20-21H,4,7-8,10-11,13-15H2,1H3/t20-,21-/m1/s1
InChIKeyZJJWLPSOJSAQIC-NHCUHLMSSA-N
MW368.55 g/mol
LogP4.11
Rot. Bonds4

About 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone

1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 126465227) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID126465227
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C22H28N2OS/c1-17-5-2-3-6-19(17)13-22(25)24-10-4-7-20-15-23(11-8-21(20)24)14-18-9-12-26-16-18/h2-3,5-6,9,12,16,20-21H,4,7-8,10-11,13-15H2,1H3/t20-,21-/m1/s1
InChIKeyZJJWLPSOJSAQIC-NHCUHLMSSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone (CID 126465227) is 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is ZJJWLPSOJSAQIC-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-17-5-2-3-6-19(17)13-22(25)24-10-4-7-20-15-23(11-8-21(20)24)14-18-9-12-26-16-18/h2-3,5-6,9,12,16,20-21H,4,7-8,10-11,13-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone?
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 368.55 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 126465227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).