[7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol

C16H18BrN3O — CID 90945527

IUPAC[7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol
SMILESCC1=CN(Nc2cc(CO)c3ccc(Br)cc3n2)CC1C
InChIInChI=1S/C16H18BrN3O/c1-10-7-20(8-11(10)2)19-16-5-12(9-21)14-4-3-13(17)6-15(14)18-16/h3-7,11,21H,8-9H2,1-2H3,(H,18,19)
InChIKeyKFTXHSCIYVFUDX-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.67
Rot. Bonds3

About [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol

[7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol (PubChem CID 90945527) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol
PubChem CID90945527
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name[7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol
SMILESCC1=CN(Nc2cc(CO)c3ccc(Br)cc3n2)CC1C
InChIInChI=1S/C16H18BrN3O/c1-10-7-20(8-11(10)2)19-16-5-12(9-21)14-4-3-13(17)6-15(14)18-16/h3-7,11,21H,8-9H2,1-2H3,(H,18,19)
InChIKeyKFTXHSCIYVFUDX-UHFFFAOYSA-N
XLogP3.67
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol?
The IUPAC name of [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol (CID 90945527) is [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol.
What is the SMILES notation for [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol?
The canonical SMILES for [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol is CC1=CN(Nc2cc(CO)c3ccc(Br)cc3n2)CC1C.
What is the InChIKey of [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol?
The InChIKey is KFTXHSCIYVFUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10-7-20(8-11(10)2)19-16-5-12(9-21)14-4-3-13(17)6-15(14)18-16/h3-7,11,21H,8-9H2,1-2H3,(H,18,19).
What are the key properties of [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol?
[7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol has a molecular weight of 348.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-2-[(3,4-dimethyl-2,3-dihydropyrrol-1-yl)amino]quinolin-4-yl]methanol is sourced from PubChem (CID 90945527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).