4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol

C34H44Br2N6O5 — CID 159390174

IUPAC4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol
SMILESCC1(O)CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.CCO
InChIInChI=1S/C16H18BrN3O3.C16H20BrN3O.C2H6O/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23;1-16(21)6-4-11(5-7-16)20-15-12-8-10(17)2-3-14(12)19-9-13(15)18;1-2-3/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19);2-3,8-9,11,21H,4-7,18H2,1H3,(H,19,20);3H,2H2,1H3
InChIKeyLLZXOLVOHHHNIL-UHFFFAOYSA-N
MW776.57 g/mol
LogP7.69
Rot. Bonds5

About 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol

4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol (PubChem CID 159390174) has the molecular formula C34H44Br2N6O5 and a molecular weight of 776.57 g/mol. Its IUPAC name is 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol.

Molecular Properties

Compound Name4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol
PubChem CID159390174
Molecular FormulaC34H44Br2N6O5
Molecular Weight776.57 g/mol
Exact Mass774.17
IUPAC Name4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol
SMILESCC1(O)CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.CCO
InChIInChI=1S/C16H18BrN3O3.C16H20BrN3O.C2H6O/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23;1-16(21)6-4-11(5-7-16)20-15-12-8-10(17)2-3-14(12)19-9-13(15)18;1-2-3/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19);2-3,8-9,11,21H,4-7,18H2,1H3,(H,19,20);3H,2H2,1H3
InChIKeyLLZXOLVOHHHNIL-UHFFFAOYSA-N
XLogP7.69
TPSA179.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.57
LogP ≤ 57.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol with MolForge

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Related Compounds

2-[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 117889339
[1-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 176255907
4-[(3-Amino-6-bromoquinolin-4-yl)amino]cyclohexan-1-ol
CID 43621181
4-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 45876142
3-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol
CID 118101709
4-[(3-Amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
CID 118101724
4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol
CID 118101725
3-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexan-1-ol
CID 118101754
6-bromo-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 126666573
6-bromo-N-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-nitroquinolin-4-amine
CID 140746936
6-bromo-3-nitro-N-(oxan-4-ylmethyl)quinolin-4-amine
CID 141174960
[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]cyclohexyl] tert-butyl carbonate
CID 141276986

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol?
The IUPAC name of 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol (CID 159390174) is 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol.
What is the SMILES notation for 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol?
The canonical SMILES for 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol is CC1(O)CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC1(O)CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.CCO.
What is the InChIKey of 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol?
The InChIKey is LLZXOLVOHHHNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3.C16H20BrN3O.C2H6O/c1-16(21)6-4-11(5-7-16)19-15-12-8-10(17)2-3-13(12)18-9-14(15)20(22)23;1-16(21)6-4-11(5-7-16)20-15-12-8-10(17)2-3-14(12)19-9-13(15)18;1-2-3/h2-3,8-9,11,21H,4-7H2,1H3,(H,18,19);2-3,8-9,11,21H,4-7,18H2,1H3,(H,19,20);3H,2H2,1H3.
What are the key properties of 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol?
4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol has a molecular weight of 776.57 g/mol, XLogP of 7.69, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-6-bromoquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;4-[(6-bromo-3-nitroquinolin-4-yl)amino]-1-methylcyclohexan-1-ol;ethanol is sourced from PubChem (CID 159390174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).