1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol

C30H57N3O2 — CID 20543073

IUPAC1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol
SMILESCC(O)N1C2CCCCC2C(CCNCCC2CC(C)(C)N(C(C)O)C3CCCCC23)CC1(C)C
InChIInChI=1S/C30H57N3O2/c1-21(34)32-27-13-9-7-11-25(27)23(19-29(32,3)4)15-17-31-18-16-24-20-30(5,6)33(22(2)35)28-14-10-8-12-26(24)28/h21-28,31,34-35H,7-20H2,1-6H3
InChIKeyBREVNEHIXSPVLR-UHFFFAOYSA-N
MW491.81 g/mol
LogP5.35
Rot. Bonds8

About 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol

1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol (PubChem CID 20543073) has the molecular formula C30H57N3O2 and a molecular weight of 491.81 g/mol. Its IUPAC name is 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol
PubChem CID20543073
Molecular FormulaC30H57N3O2
Molecular Weight491.81 g/mol
Exact Mass491.45
IUPAC Name1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol
SMILESCC(O)N1C2CCCCC2C(CCNCCC2CC(C)(C)N(C(C)O)C3CCCCC23)CC1(C)C
InChIInChI=1S/C30H57N3O2/c1-21(34)32-27-13-9-7-11-25(27)23(19-29(32,3)4)15-17-31-18-16-24-20-30(5,6)33(22(2)35)28-14-10-8-12-26(24)28/h21-28,31,34-35H,7-20H2,1-6H3
InChIKeyBREVNEHIXSPVLR-UHFFFAOYSA-N
XLogP5.35
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.81
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol with MolForge

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Related Compounds

2-(2,4-diethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)ethanol
CID 20543108
5-methyl-1-propan-2-yl-3-propylspiro[3,4,4a,5,6,7,8,9,10,10a-decahydrocycloocta[b]pyridine-2,3'-oxetane]
CID 167191964
(1S)-2',2'-dimethyl-1-propylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,5'-1,3-dioxane]-4',6'-dione
CID 134946542
N-(cyclobutylmethyl)-2-[(1R,2S)-2-methoxycyclohexyl]ethanamine
CID 97035239
(2R)-1-[[(1S,6R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]propan-2-ol
CID 103906690
1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
CID 23372116
1-phenoxy-3-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-2-ol
CID 20543096
prop-1-ene;[2-(2-propylcyclohexyl)ethylamino]methanol
CID 143207585
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
(4aR,8aS,9aS,10aR)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridin-9-ol
CID 125496028
11-propan-2-yl-11-azatricyclo[10.8.0.02,10]icosane
CID 138727381
N-ethyl-2-[(1R,2R)-2-methoxycyclohexyl]ethanamine
CID 97035459

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol?
The IUPAC name of 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol (CID 20543073) is 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol?
The canonical SMILES for 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol is CC(O)N1C2CCCCC2C(CCNCCC2CC(C)(C)N(C(C)O)C3CCCCC23)CC1(C)C.
What is the InChIKey of 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol?
The InChIKey is BREVNEHIXSPVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O2/c1-21(34)32-27-13-9-7-11-25(27)23(19-29(32,3)4)15-17-31-18-16-24-20-30(5,6)33(22(2)35)28-14-10-8-12-26(24)28/h21-28,31,34-35H,7-20H2,1-6H3.
What are the key properties of 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol?
1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol has a molecular weight of 491.81 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[1-(1-hydroxyethyl)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-4-yl]ethylamino]ethyl]-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl]ethanol is sourced from PubChem (CID 20543073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).