1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol

C35H37BrN6O — CID 58281433

IUPAC1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol
SMILESCN(C)CCC(O)(c1ccccc1)c1cc(Br)cc2cc(Cc3ccccc3)c(N3CCN(c4ncccn4)CC3)nc12
InChIInChI=1S/C35H37BrN6O/c1-40(2)17-14-35(43,29-12-7-4-8-13-29)31-25-30(36)24-27-23-28(22-26-10-5-3-6-11-26)33(39-32(27)31)41-18-20-42(21-19-41)34-37-15-9-16-38-34/h3-13,15-16,23-25,43H,14,17-22H2,1-2H3
InChIKeyFOWGBSJZTOIZOG-UHFFFAOYSA-N
MW637.63 g/mol
LogP5.89
Rot. Bonds9

About 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol

1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol (PubChem CID 58281433) has the molecular formula C35H37BrN6O and a molecular weight of 637.63 g/mol. Its IUPAC name is 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol
PubChem CID58281433
Molecular FormulaC35H37BrN6O
Molecular Weight637.63 g/mol
Exact Mass636.22
IUPAC Name1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol
SMILESCN(C)CCC(O)(c1ccccc1)c1cc(Br)cc2cc(Cc3ccccc3)c(N3CCN(c4ncccn4)CC3)nc12
InChIInChI=1S/C35H37BrN6O/c1-40(2)17-14-35(43,29-12-7-4-8-13-29)31-25-30(36)24-27-23-28(22-26-10-5-3-6-11-26)33(39-32(27)31)41-18-20-42(21-19-41)34-37-15-9-16-38-34/h3-13,15-16,23-25,43H,14,17-22H2,1-2H3
InChIKeyFOWGBSJZTOIZOG-UHFFFAOYSA-N
XLogP5.89
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol?
The IUPAC name of 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol (CID 58281433) is 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol.
What is the SMILES notation for 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol?
The canonical SMILES for 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol is CN(C)CCC(O)(c1ccccc1)c1cc(Br)cc2cc(Cc3ccccc3)c(N3CCN(c4ncccn4)CC3)nc12.
What is the InChIKey of 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol?
The InChIKey is FOWGBSJZTOIZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrN6O/c1-40(2)17-14-35(43,29-12-7-4-8-13-29)31-25-30(36)24-27-23-28(22-26-10-5-3-6-11-26)33(39-32(27)31)41-18-20-42(21-19-41)34-37-15-9-16-38-34/h3-13,15-16,23-25,43H,14,17-22H2,1-2H3.
What are the key properties of 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol?
1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol has a molecular weight of 637.63 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-6-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-8-yl]-3-(dimethylamino)-1-phenylpropan-1-ol is sourced from PubChem (CID 58281433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).