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

C22H28N2O2S — CID 126466991

IUPAC1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21)c1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-26-21(18-6-3-2-4-7-18)22(25)24-11-5-8-19-15-23(12-9-20(19)24)14-17-10-13-27-16-17/h2-4,6-7,10,13,16,19-21H,5,8-9,11-12,14-15H2,1H3/t19-,20-,21?/m1/s1
InChIKeyMIROOCNWTZBAIG-OSBQEZSISA-N
MW384.54 g/mol
LogP3.95
Rot. Bonds5

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

1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone (PubChem CID 126466991) has the molecular formula C22H28N2O2S and a molecular weight of 384.54 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-methoxy-2-phenylethanone.

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-methoxy-2-phenylethanone
PubChem CID126466991
Molecular FormulaC22H28N2O2S
Molecular Weight384.54 g/mol
Exact Mass384.19
IUPAC Name1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
SMILESCOC(C(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21)c1ccccc1
InChIInChI=1S/C22H28N2O2S/c1-26-21(18-6-3-2-4-7-18)22(25)24-11-5-8-19-15-23(12-9-20(19)24)14-17-10-13-27-16-17/h2-4,6-7,10,13,16,19-21H,5,8-9,11-12,14-15H2,1H3/t19-,20-,21?/m1/s1
InChIKeyMIROOCNWTZBAIG-OSBQEZSISA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
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
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 126466433
1-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
CID 56855649
1-[(4aR,8aR)-6-[(E)-3-phenylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-thiophen-3-ylethanone
CID 126464611
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-phenylethanone
CID 62099075
(2R)-2-methoxy-2-phenyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603784
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
(4aR,7aR)-6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 69031679
1-[(3aR,7aS)-3a-phenyl-6-(thiophen-3-ylmethyl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 97381124
1-[2-(2-methoxyphenyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110109685
N-(1-benzylpiperidin-4-yl)-2-methoxy-2-phenylacetamide
CID 123647467

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-methoxy-2-phenylethanone?
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-methoxy-2-phenylethanone (CID 126466991) is 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone.
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-methoxy-2-phenylethanone?
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-methoxy-2-phenylethanone is COC(C(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21)c1ccccc1.
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-methoxy-2-phenylethanone?
The InChIKey is MIROOCNWTZBAIG-OSBQEZSISA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-26-21(18-6-3-2-4-7-18)22(25)24-11-5-8-19-15-23(12-9-20(19)24)14-17-10-13-27-16-17/h2-4,6-7,10,13,16,19-21H,5,8-9,11-12,14-15H2,1H3/t19-,20-,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-methoxy-2-phenylethanone?
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone has a molecular weight of 384.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-methoxy-2-phenylethanone is sourced from PubChem (CID 126466991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).