2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)

C44H70N6O4Y- — CID 5257405

IUPAC2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)
SMILESCCCCN(C1C=Cc2cccc(O)c2[N-]1)C1CCC2CCCC(O)C2[N-]1.CCCCN(C1CCC2CCCC(O)C2[N-]1)C1CCC2CCCC(O)C2[N-]1.[Y+3]
InChIInChI=1S/C22H39N3O2.C22H31N3O2.Y/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;/h15-22,26-27H,2-14H2,1H3;4,6,8,10,12,16,18-20,22,26-27H,2-3,5,7,9,11,13-14H2,1H3;/q2*-2;+3
InChIKeyYFNUQFUHCGAXAF-UHFFFAOYSA-N
MW835.99 g/mol
LogP9.01
Rot. Bonds10

About 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)

2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+) (PubChem CID 5257405) has the molecular formula C44H70N6O4Y- and a molecular weight of 835.99 g/mol. Its IUPAC name is 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+).

Molecular Properties

Compound Name2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)
PubChem CID5257405
Molecular FormulaC44H70N6O4Y-
Molecular Weight835.99 g/mol
Exact Mass835.45
IUPAC Name2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)
SMILESCCCCN(C1C=Cc2cccc(O)c2[N-]1)C1CCC2CCCC(O)C2[N-]1.CCCCN(C1CCC2CCCC(O)C2[N-]1)C1CCC2CCCC(O)C2[N-]1.[Y+3]
InChIInChI=1S/C22H39N3O2.C22H31N3O2.Y/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;/h15-22,26-27H,2-14H2,1H3;4,6,8,10,12,16,18-20,22,26-27H,2-3,5,7,9,11,13-14H2,1H3;/q2*-2;+3
InChIKeyYFNUQFUHCGAXAF-UHFFFAOYSA-N
XLogP9.01
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-3,3-dimethyl-2H-indole;1-tert-butyl-1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine];1-tert-butyl-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine];1-tert-butyl-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine];1-tert-butyl-1'-methylspiro[2H-indole-3,4'-piperidine]
CID 157636785
1-tert-butyl-3,4-dihydro-2H-quinolin-8-ol;1-tert-butyl-4,4-dimethyl-2,3-dihydroquinoline;1-tert-butyl-3,3-dimethyl-2H-indole;1-tert-butyl-1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine];1-tert-butyl-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine];1-tert-butyl-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine];1-tert-butyl-1'-methylspiro[2H-indole-3,4'-piperidine];methane
CID 162086327
gallium;bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);2H-quinolin-1-id-8-ol
CID 423860
tris(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);2H-quinolin-1-id-8-ol;tin(4+)
CID 424189
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2H-quinolin-1-id-8-ol;tricyclohexylbismuth(2+)
CID 435477
bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);cobalt(3+);2H-quinolin-1-id-8-ol
CID 5242206
heptakis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol);ethane-1,1-diol;2H-quinolin-1-id-8-ol;ytterbium
CID 5259770
CID 6334091
CID 6334091
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;dicyclohexyltin(2+);2H-quinolin-1-id-8-ol
CID 9573394

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)?
The IUPAC name of 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+) (CID 5257405) is 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+).
What is the SMILES notation for 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)?
The canonical SMILES for 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+) is CCCCN(C1C=Cc2cccc(O)c2[N-]1)C1CCC2CCCC(O)C2[N-]1.CCCCN(C1CCC2CCCC(O)C2[N-]1)C1CCC2CCCC(O)C2[N-]1.[Y+3].
What is the InChIKey of 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)?
The InChIKey is YFNUQFUHCGAXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2.C22H31N3O2.Y/c2*1-2-3-14-25(19-12-10-15-6-4-8-17(26)21(15)23-19)20-13-11-16-7-5-9-18(27)22(16)24-20;/h15-22,26-27H,2-14H2,1H3;4,6,8,10,12,16,18-20,22,26-27H,2-3,5,7,9,11,13-14H2,1H3;/q2*-2;+3.
What are the key properties of 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+)?
2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+) has a molecular weight of 835.99 g/mol, XLogP of 9.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-8-ol;2-[butyl-(8-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)amino]-2H-quinolin-1-id-8-ol;yttrium(3+) is sourced from PubChem (CID 5257405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).