3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

C30H32BrN3O3 — CID 45488610

IUPAC3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2cccc(Br)c2)c2ncccc2c1
InChIInChI=1S/C30H32BrN3O3/c1-21(33-27-19-26(36-2)18-22-12-7-15-32-29(22)27)9-8-16-34(20-24-10-4-5-14-28(24)37-3)30(35)23-11-6-13-25(31)17-23/h4-7,10-15,17-19,21,33H,8-9,16,20H2,1-3H3
InChIKeyOGAISISGLZFUFP-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.94
Rot. Bonds11

About 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide

3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (PubChem CID 45488610) has the molecular formula C30H32BrN3O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
PubChem CID45488610
Molecular FormulaC30H32BrN3O3
Molecular Weight562.51 g/mol
Exact Mass561.16
IUPAC Name3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide
SMILESCOc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2cccc(Br)c2)c2ncccc2c1
InChIInChI=1S/C30H32BrN3O3/c1-21(33-27-19-26(36-2)18-22-12-7-15-32-29(22)27)9-8-16-34(20-24-10-4-5-14-28(24)37-3)30(35)23-11-6-13-25(31)17-23/h4-7,10-15,17-19,21,33H,8-9,16,20H2,1-3H3
InChIKeyOGAISISGLZFUFP-UHFFFAOYSA-N
XLogP6.94
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The IUPAC name of 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide (CID 45488610) is 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The canonical SMILES for 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is COc1cc(NC(C)CCCN(Cc2ccccc2OC)C(=O)c2cccc(Br)c2)c2ncccc2c1.
What is the InChIKey of 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
The InChIKey is OGAISISGLZFUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3/c1-21(33-27-19-26(36-2)18-22-12-7-15-32-29(22)27)9-8-16-34(20-24-10-4-5-14-28(24)37-3)30(35)23-11-6-13-25(31)17-23/h4-7,10-15,17-19,21,33H,8-9,16,20H2,1-3H3.
What are the key properties of 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide?
3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide has a molecular weight of 562.51 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-methoxyphenyl)methyl]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]benzamide is sourced from PubChem (CID 45488610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).