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

C17H24N2OS — CID 42454210

IUPAC[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C17H24N2OS/c20-17(14-3-4-14)19-7-1-2-15-11-18(8-5-16(15)19)10-13-6-9-21-12-13/h6,9,12,14-16H,1-5,7-8,10-11H2/t15-,16-/m1/s1
InChIKeyXODXLMAJIZGQQZ-HZPDHXFCSA-N
MW304.46 g/mol
LogP2.97
Rot. Bonds3

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

[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone (PubChem CID 42454210) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
PubChem CID42454210
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C17H24N2OS/c20-17(14-3-4-14)19-7-1-2-15-11-18(8-5-16(15)19)10-13-6-9-21-12-13/h6,9,12,14-16H,1-5,7-8,10-11H2/t15-,16-/m1/s1
InChIKeyXODXLMAJIZGQQZ-HZPDHXFCSA-N
XLogP2.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-methoxy-2-phenylethanone
CID 126466991
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
[(4aR,8aS)-6-(2-phenylethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
CID 56855222
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-(pyrrolidine-1-carbonyl)piperidin-3-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 47030913
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
CID 92585510
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
[(3R,3aR,7aS)-5-[(3-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560873
[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 129367813
cyclopropyl-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94117667
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone (CID 42454210) is [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21.
What is the InChIKey of [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone?
The InChIKey is XODXLMAJIZGQQZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H24N2OS/c20-17(14-3-4-14)19-7-1-2-15-11-18(8-5-16(15)19)10-13-6-9-21-12-13/h6,9,12,14-16H,1-5,7-8,10-11H2/t15-,16-/m1/s1.
What are the key properties of [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone?
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone has a molecular weight of 304.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 42454210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).