2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide

C37H30Br2N4O2 — CID 4056883

IUPAC2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
SMILESCC(C)(CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C37H30Br2N4O2/c1-37(2,21-40-35(44)29-19-33(23-9-7-11-25(38)17-23)42-31-15-5-3-13-27(29)31)22-41-36(45)30-20-34(24-10-8-12-26(39)18-24)43-32-16-6-4-14-28(30)32/h3-20H,21-22H2,1-2H3,(H,40,44)(H,41,45)
InChIKeyIMTIDOZDVNHTAQ-UHFFFAOYSA-N
MW722.48 g/mol
LogP8.83
Rot. Bonds8

About 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide

2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide (PubChem CID 4056883) has the molecular formula C37H30Br2N4O2 and a molecular weight of 722.48 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
PubChem CID4056883
Molecular FormulaC37H30Br2N4O2
Molecular Weight722.48 g/mol
Exact Mass720.07
IUPAC Name2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide
SMILESCC(C)(CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12
InChIInChI=1S/C37H30Br2N4O2/c1-37(2,21-40-35(44)29-19-33(23-9-7-11-25(38)17-23)42-31-15-5-3-13-27(29)31)22-41-36(45)30-20-34(24-10-8-12-26(39)18-24)43-32-16-6-4-14-28(30)32/h3-20H,21-22H2,1-2H3,(H,40,44)(H,41,45)
InChIKeyIMTIDOZDVNHTAQ-UHFFFAOYSA-N
XLogP8.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.48
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide (CID 4056883) is 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide is CC(C)(CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)CNC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12.
What is the InChIKey of 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
The InChIKey is IMTIDOZDVNHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30Br2N4O2/c1-37(2,21-40-35(44)29-19-33(23-9-7-11-25(38)17-23)42-31-15-5-3-13-27(29)31)22-41-36(45)30-20-34(24-10-8-12-26(39)18-24)43-32-16-6-4-14-28(30)32/h3-20H,21-22H2,1-2H3,(H,40,44)(H,41,45).
What are the key properties of 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide?
2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide has a molecular weight of 722.48 g/mol, XLogP of 8.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[3-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 4056883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).