(4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C28H23BrN4O4 — CID 1023004

About (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1023004) has the molecular formula C28H23BrN4O4 and a molecular weight of 559.42 g/mol. Its IUPAC name is (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1023004
• Molecular Formula: C28H23BrN4O4
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.09
• IUPAC Name: (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(COc3ccc(C#N)cc3)o2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C28H23BrN4O4/c1-16-25(28(35)33-24-12-7-18(29)14-31-24)27(26-21(32-16)3-2-4-22(26)34)23-11-10-20(37-23)15-36-19-8-5-17(13-30)6-9-19/h5-12,14,27,32H,2-4,15H2,1H3,(H,31,33,35)/t27-/m0/s1
• InChIKey: PCESBNYBAHEURR-MHZLTWQESA-N
• XLogP: 5.49
• TPSA: 117.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1023004) is (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccc(COc3ccc(C#N)cc3)o2)C2=C(CCCC2=O)N1.

What is the InChIKey of (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is PCESBNYBAHEURR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H23BrN4O4/c1-16-25(28(35)33-24-12-7-18(29)14-31-24)27(26-21(32-16)3-2-4-22(26)34)23-11-10-20(37-23)15-36-19-8-5-17(13-30)6-9-19/h5-12,14,27,32H,2-4,15H2,1H3,(H,31,33,35)/t27-/m0/s1.

What are the key properties of (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 559.42 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-(5-bromo-2-pyridinyl)-4-[5-[(4-cyanophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1023004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).