N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide

C26H22BrN3O3 — CID 1021028

IUPACN-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C26H22BrN3O3/c1-16(31)30(2)20-10-8-19(9-11-20)28-26(32)23-15-25(17-5-4-6-21(13-17)33-3)29-24-12-7-18(27)14-22(23)24/h4-15H,1-3H3,(H,28,32)
InChIKeyUWVNRICSOBEGJD-UHFFFAOYSA-N
MW504.38 g/mol
LogP5.91
Rot. Bonds5

About N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide

N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 1021028) has the molecular formula C26H22BrN3O3 and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide
PubChem CID1021028
Molecular FormulaC26H22BrN3O3
Molecular Weight504.38 g/mol
Exact Mass503.08
IUPAC NameN-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c3cc(Br)ccc3n2)c1
InChIInChI=1S/C26H22BrN3O3/c1-16(31)30(2)20-10-8-19(9-11-20)28-26(32)23-15-25(17-5-4-6-21(13-17)33-3)29-24-12-7-18(27)14-22(23)24/h4-15H,1-3H3,(H,28,32)
InChIKeyUWVNRICSOBEGJD-UHFFFAOYSA-N
XLogP5.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide (CID 1021028) is N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide is COc1cccc(-c2cc(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c3cc(Br)ccc3n2)c1.
What is the InChIKey of N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is UWVNRICSOBEGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O3/c1-16(31)30(2)20-10-8-19(9-11-20)28-26(32)23-15-25(17-5-4-6-21(13-17)33-3)29-24-12-7-18(27)14-22(23)24/h4-15H,1-3H3,(H,28,32).
What are the key properties of N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide?
N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[acetyl(methyl)amino]phenyl]-6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 1021028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).