(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C33H33BrClN3O4 — CID 99657056

About (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 99657056) has the molecular formula C33H33BrClN3O4 and a molecular weight of 651.00 g/mol. Its IUPAC name is (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
• PubChem CID: 99657056
• Molecular Formula: C33H33BrClN3O4
• Molecular Weight: 651.00 g/mol
• Exact Mass: 649.13
• IUPAC Name: (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
• SMILES: COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1Cl
• InChI: InChI=1S/C33H33BrClN3O4/c1-18-6-11-28(36-16-18)38-32(40)29-19(2)37-24-14-33(3,4)15-25(39)31(24)30(29)20-7-9-26(41-5)21(12-20)17-42-27-10-8-22(34)13-23(27)35/h6-13,16,30,37H,14-15,17H2,1-5H3,(H,36,38,40)/t30-/m0/s1
• InChIKey: JFSQNBWWBQCNKS-PMERELPUSA-N
• XLogP: 7.64
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.00
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

The IUPAC name of (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 99657056) is (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

What is the SMILES notation for (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

The canonical SMILES for (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1Cl.

What is the InChIKey of (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

The InChIKey is JFSQNBWWBQCNKS-PMERELPUSA-N. The full InChI is InChI=1S/C33H33BrClN3O4/c1-18-6-11-28(36-16-18)38-32(40)29-19(2)37-24-14-33(3,4)15-25(39)31(24)30(29)20-7-9-26(41-5)21(12-20)17-42-27-10-8-22(34)13-23(27)35/h6-13,16,30,37H,14-15,17H2,1-5H3,(H,36,38,40)/t30-/m0/s1.

What are the key properties of (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?

(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 651.00 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 99657056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).