[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone

C18H23N5O — CID 95140466

IUPAC[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(-n3ccnc3)nn2)[C@H]2CCCC[C@H]12
InChIInChI=1S/C18H23N5O/c1-13-8-10-23(16-5-3-2-4-14(13)16)18(24)15-6-7-17(21-20-15)22-11-9-19-12-22/h6-7,9,11-14,16H,2-5,8,10H2,1H3/t13-,14-,16+/m1/s1
InChIKeyWBEQYGUDLWDFTQ-FMKPAKJESA-N
MW325.42 g/mol
LogP2.70
Rot. Bonds2

About [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone

[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone (PubChem CID 95140466) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone.

Molecular Properties

Compound Name[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone
PubChem CID95140466
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(-n3ccnc3)nn2)[C@H]2CCCC[C@H]12
InChIInChI=1S/C18H23N5O/c1-13-8-10-23(16-5-3-2-4-14(13)16)18(24)15-6-7-17(21-20-15)22-11-9-19-12-22/h6-7,9,11-14,16H,2-5,8,10H2,1H3/t13-,14-,16+/m1/s1
InChIKeyWBEQYGUDLWDFTQ-FMKPAKJESA-N
XLogP2.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6-imidazol-1-ylpyridazin-3-yl)-[2-(trifluoromethyl)azetidin-1-yl]methanone
CID 138035562
1-(6-imidazol-1-ylpyridazine-3-carbonyl)piperidine-4-carboxamide
CID 121113995
N-(cyclobutylmethyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 51107519
[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-aminopyrazin-2-yl)methanone
CID 97092506
(6-fluoro-6-methyl-1,4-diazepan-1-yl)-(6-imidazol-1-ylpyridazin-3-yl)methanone
CID 138001605
[(2S)-2-methylpiperidin-1-yl]-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]methanone
CID 97414830
[2-(aminomethyl)-4-pyridinyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 114326014
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclohexene-1-carboxylic acid
CID 139444254
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 95580405
(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 107999426
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
CID 51724472
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 55931165

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone?
The IUPAC name of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone (CID 95140466) is [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone.
What is the SMILES notation for [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone?
The canonical SMILES for [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone is C[C@@H]1CCN(C(=O)c2ccc(-n3ccnc3)nn2)[C@H]2CCCC[C@H]12.
What is the InChIKey of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone?
The InChIKey is WBEQYGUDLWDFTQ-FMKPAKJESA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-8-10-23(16-5-3-2-4-14(13)16)18(24)15-6-7-17(21-20-15)22-11-9-19-12-22/h6-7,9,11-14,16H,2-5,8,10H2,1H3/t13-,14-,16+/m1/s1.
What are the key properties of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone?
[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(6-imidazol-1-ylpyridazin-3-yl)methanone is sourced from PubChem (CID 95140466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).