1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone

C26H36N2O — CID 42470943

IUPAC1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
SMILESCC1(C)[C@H]2CC=C(CN3CCC[C@@H]4CN(C(=O)Cc5ccccc5)CC[C@@H]43)[C@@H]1C2
InChIInChI=1S/C26H36N2O/c1-26(2)22-11-10-20(23(26)16-22)17-27-13-6-9-21-18-28(14-12-24(21)27)25(29)15-19-7-4-3-5-8-19/h3-5,7-8,10,21-24H,6,9,11-18H2,1-2H3/t21-,22+,23+,24+/m1/s1
InChIKeyMISNNUFHYXNKTC-SBFWRKJZSA-N
MW392.59 g/mol
LogP4.53
Rot. Bonds4

About 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone

1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone (PubChem CID 42470943) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
PubChem CID42470943
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
SMILESCC1(C)[C@H]2CC=C(CN3CCC[C@@H]4CN(C(=O)Cc5ccccc5)CC[C@@H]43)[C@@H]1C2
InChIInChI=1S/C26H36N2O/c1-26(2)22-11-10-20(23(26)16-22)17-27-13-6-9-21-18-28(14-12-24(21)27)25(29)15-19-7-4-3-5-8-19/h3-5,7-8,10,21-24H,6,9,11-18H2,1-2H3/t21-,22+,23+,24+/m1/s1
InChIKeyMISNNUFHYXNKTC-SBFWRKJZSA-N
XLogP4.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
(2S)-1-[(4aR,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124593091
(2S)-1-[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-aminopropan-1-one
CID 124689542
[(4aS,8aR)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-[1-(methoxymethyl)cyclopropyl]methanone
CID 129358270
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42327079
methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
CID 95795704
1-benzyl-6-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 169238777
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The IUPAC name of 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone (CID 42470943) is 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The canonical SMILES for 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone is CC1(C)[C@H]2CC=C(CN3CCC[C@@H]4CN(C(=O)Cc5ccccc5)CC[C@@H]43)[C@@H]1C2.
What is the InChIKey of 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
The InChIKey is MISNNUFHYXNKTC-SBFWRKJZSA-N. The full InChI is InChI=1S/C26H36N2O/c1-26(2)22-11-10-20(23(26)16-22)17-27-13-6-9-21-18-28(14-12-24(21)27)25(29)15-19-7-4-3-5-8-19/h3-5,7-8,10,21-24H,6,9,11-18H2,1-2H3/t21-,22+,23+,24+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone?
1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone has a molecular weight of 392.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone is sourced from PubChem (CID 42470943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).