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

C30H36Br2N6O5 — CID 161054294

IUPAC3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol
SMILESCCO.Nc1cnc2ccc(Br)cc2c1NC1CCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCC(O)C1
InChIInChI=1S/C14H14BrN3O3.C14H16BrN3O.C2H6O/c15-8-1-4-12-11(5-8)14(13(7-16-12)18(20)21)17-9-2-3-10(19)6-9;15-8-1-4-13-11(5-8)14(12(16)7-17-13)18-9-2-3-10(19)6-9;1-2-3/h1,4-5,7,9-10,19H,2-3,6H2,(H,16,17);1,4-5,7,9-10,19H,2-3,6,16H2,(H,17,18);3H,2H2,1H3
InChIKeyUCNQOEACNXGVBG-UHFFFAOYSA-N
MW720.46 g/mol
LogP6.13
Rot. Bonds5

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

3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol (PubChem CID 161054294) has the molecular formula C30H36Br2N6O5 and a molecular weight of 720.46 g/mol. Its IUPAC name is 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol.

Molecular Properties

Compound Name3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol
PubChem CID161054294
Molecular FormulaC30H36Br2N6O5
Molecular Weight720.46 g/mol
Exact Mass718.11
IUPAC Name3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol
SMILESCCO.Nc1cnc2ccc(Br)cc2c1NC1CCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCC(O)C1
InChIInChI=1S/C14H14BrN3O3.C14H16BrN3O.C2H6O/c15-8-1-4-12-11(5-8)14(13(7-16-12)18(20)21)17-9-2-3-10(19)6-9;15-8-1-4-13-11(5-8)14(12(16)7-17-13)18-9-2-3-10(19)6-9;1-2-3/h1,4-5,7,9-10,19H,2-3,6H2,(H,16,17);1,4-5,7,9-10,19H,2-3,6,16H2,(H,17,18);3H,2H2,1H3
InChIKeyUCNQOEACNXGVBG-UHFFFAOYSA-N
XLogP6.13
TPSA179.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.46
LogP ≤ 56.13
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 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol with MolForge

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Launch Full Analysis

Related Compounds

[1-[4-[(6-Bromo-3-nitroquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 176255907
6-bromo-3-nitro-N-(3-propan-2-yloxypropyl)quinolin-4-amine
CID 45876145
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
3-[(3-Amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol
CID 118101712
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-(4-methyloxan-4-yl)-3-nitroquinolin-4-amine
CID 118498742
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 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol?
The IUPAC name of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol (CID 161054294) is 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol.
What is the SMILES notation for 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol?
The canonical SMILES for 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol is CCO.Nc1cnc2ccc(Br)cc2c1NC1CCC(O)C1.O=[N+]([O-])c1cnc2ccc(Br)cc2c1NC1CCC(O)C1.
What is the InChIKey of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol?
The InChIKey is UCNQOEACNXGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3.C14H16BrN3O.C2H6O/c15-8-1-4-12-11(5-8)14(13(7-16-12)18(20)21)17-9-2-3-10(19)6-9;15-8-1-4-13-11(5-8)14(12(16)7-17-13)18-9-2-3-10(19)6-9;1-2-3/h1,4-5,7,9-10,19H,2-3,6H2,(H,16,17);1,4-5,7,9-10,19H,2-3,6,16H2,(H,17,18);3H,2H2,1H3.
What are the key properties of 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol?
3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol has a molecular weight of 720.46 g/mol, XLogP of 6.13, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-bromoquinolin-4-yl)amino]cyclopentan-1-ol;3-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclopentan-1-ol;ethanol is sourced from PubChem (CID 161054294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).