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

C23H28N2OS — CID 126464611

IUPAC1-[(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
SMILESO=C(Cc1ccsc1)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21
InChIInChI=1S/C23H28N2OS/c26-23(16-20-11-15-27-18-20)25-13-5-9-21-17-24(14-10-22(21)25)12-4-8-19-6-2-1-3-7-19/h1-4,6-8,11,15,18,21-22H,5,9-10,12-14,16-17H2/b8-4+/t21-,22-/m1/s1
InChIKeyDDCGRFSWKRWUTH-DOTZPFNOSA-N
MW380.56 g/mol
LogP4.32
Rot. Bonds5

About 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

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 (PubChem CID 126464611) has the molecular formula C23H28N2OS and a molecular weight of 380.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID126464611
Molecular FormulaC23H28N2OS
Molecular Weight380.56 g/mol
Exact Mass380.19
IUPAC Name1-[(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
SMILESO=C(Cc1ccsc1)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21
InChIInChI=1S/C23H28N2OS/c26-23(16-20-11-15-27-18-20)25-13-5-9-21-17-24(14-10-22(21)25)12-4-8-19-6-2-1-3-7-19/h1-4,6-8,11,15,18,21-22H,5,9-10,12-14,16-17H2/b8-4+/t21-,22-/m1/s1
InChIKeyDDCGRFSWKRWUTH-DOTZPFNOSA-N
XLogP4.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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-(3-methoxyphenyl)ethanone
CID 126466433
[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclopropylmethanone
CID 42454210
3-[(4aR,8aR)-6-(3-phenylprop-2-enyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 91940259
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
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
(4aR,9aR)-5-methyl-1-(2-thiophen-3-ylacetyl)-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124806
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218
(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-ol
CID 30981598
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccsc1)N1CCC[C@@H]2CN(C/C=C/c3ccccc3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is DDCGRFSWKRWUTH-DOTZPFNOSA-N. The full InChI is InChI=1S/C23H28N2OS/c26-23(16-20-11-15-27-18-20)25-13-5-9-21-17-24(14-10-22(21)25)12-4-8-19-6-2-1-3-7-19/h1-4,6-8,11,15,18,21-22H,5,9-10,12-14,16-17H2/b8-4+/t21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 380.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126464611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).