[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone

C20H32N4O — CID 126467235

IUPAC[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
SMILESCc1[nH]cnc1CN1CC[C@H]2[C@H](CCCN2C(=O)C2CCCCC2)C1
InChIInChI=1S/C20H32N4O/c1-15-18(22-14-21-15)13-23-11-9-19-17(12-23)8-5-10-24(19)20(25)16-6-3-2-4-7-16/h14,16-17,19H,2-13H2,1H3,(H,21,22)/t17-,19+/m1/s1
InChIKeyYQHMZOZIYUTKRI-MJGOQNOKSA-N
MW344.50 g/mol
LogP3.11
Rot. Bonds3

About [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone

[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone (PubChem CID 126467235) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
PubChem CID126467235
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone
SMILESCc1[nH]cnc1CN1CC[C@H]2[C@H](CCCN2C(=O)C2CCCCC2)C1
InChIInChI=1S/C20H32N4O/c1-15-18(22-14-21-15)13-23-11-9-19-17(12-23)8-5-10-24(19)20(25)16-6-3-2-4-7-16/h14,16-17,19H,2-13H2,1H3,(H,21,22)/t17-,19+/m1/s1
InChIKeyYQHMZOZIYUTKRI-MJGOQNOKSA-N
XLogP3.11
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone with MolForge

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Related Compounds

1'-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide
CID 29256294
(1R,2S,8R,9S)-N-(3,3-difluorocyclobutyl)-11-[(4-methyl-1H-imidazol-5-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide
CID 171907636
(1S,2S,8R,9R)-N-(3,3-difluorocyclobutyl)-11-[(5-methyl-1H-imidazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 172010111
3-butyl-1-methyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one
CID 50961113
N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
CID 56706613
(4aS*,8aR*)-6-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-(piperidin-4-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 56886791
1-[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3,3-dimethylbutan-1-one
CID 126462601
3-(cyclohexylmethyl)-1-(2-methoxyethyl)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926645
1-ethyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69838644
9-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69838975
1-butyl-9-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69839057
3-(cyclohexylmethyl)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 69839543

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
The IUPAC name of [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone (CID 126467235) is [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone is Cc1[nH]cnc1CN1CC[C@H]2[C@H](CCCN2C(=O)C2CCCCC2)C1.
What is the InChIKey of [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
The InChIKey is YQHMZOZIYUTKRI-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15-18(22-14-21-15)13-23-11-9-19-17(12-23)8-5-10-24(19)20(25)16-6-3-2-4-7-16/h14,16-17,19H,2-13H2,1H3,(H,21,22)/t17-,19+/m1/s1.
What are the key properties of [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone?
[(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone has a molecular weight of 344.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-6-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 126467235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).