1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone

C20H27N3O — CID 100659586

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
SMILESCc1cc2ncn(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)c2cc1C
InChIInChI=1S/C20H27N3O/c1-14-10-17-19(11-15(14)2)22(13-21-17)12-20(24)23-9-5-7-16-6-3-4-8-18(16)23/h10-11,13,16,18H,3-9,12H2,1-2H3/t16-,18+/m0/s1
InChIKeyYLBGPFDEBUKVPX-FUHWJXTLSA-N
MW325.46 g/mol
LogP3.83
Rot. Bonds2

About 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone (PubChem CID 100659586) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
PubChem CID100659586
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
SMILESCc1cc2ncn(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)c2cc1C
InChIInChI=1S/C20H27N3O/c1-14-10-17-19(11-15(14)2)22(13-21-17)12-20(24)23-9-5-7-16-6-3-4-8-18(16)23/h10-11,13,16,18H,3-9,12H2,1-2H3/t16-,18+/m0/s1
InChIKeyYLBGPFDEBUKVPX-FUHWJXTLSA-N
XLogP3.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone with MolForge

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Related Compounds

1-[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]piperidine-3-carboxamide
CID 78838915
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 92799410
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one
CID 8565202
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
2-(5,6-dimethylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 17028490
1-(cyclobutylmethyl)-5,6-dimethylbenzimidazole
CID 115761322
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(5,6-dimethylbenzimidazol-1-yl)ethanone
CID 30044181
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-8-methylquinazolin-4-one
CID 18132606
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
2-(5,6-dimethylbenzimidazol-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 32514215

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone (CID 100659586) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone is Cc1cc2ncn(CC(=O)N3CCC[C@@H]4CCCC[C@H]43)c2cc1C.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
The InChIKey is YLBGPFDEBUKVPX-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O/c1-14-10-17-19(11-15(14)2)22(13-21-17)12-20(24)23-9-5-7-16-6-3-4-8-18(16)23/h10-11,13,16,18H,3-9,12H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone has a molecular weight of 325.46 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(5,6-dimethylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 100659586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).