4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H29BrN2O4 — CID 3144725

IUPAC4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C27H29BrN2O4/c1-14-8-6-7-9-18(14)30-26(33)22-15(2)29-19-12-27(3,4)13-20(31)24(19)23(22)16-10-17(28)25(32)21(11-16)34-5/h6-11,23,29,32H,12-13H2,1-5H3,(H,30,33)
InChIKeyTZYRZARQKZOTGP-UHFFFAOYSA-N
MW525.44 g/mol
LogP5.71
Rot. Bonds4

About 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 3144725) has the molecular formula C27H29BrN2O4 and a molecular weight of 525.44 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID3144725
Molecular FormulaC27H29BrN2O4
Molecular Weight525.44 g/mol
Exact Mass524.13
IUPAC Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O
InChIInChI=1S/C27H29BrN2O4/c1-14-8-6-7-9-18(14)30-26(33)22-15(2)29-19-12-27(3,4)13-20(31)24(19)23(22)16-10-17(28)25(32)21(11-16)34-5/h6-11,23,29,32H,12-13H2,1-5H3,(H,30,33)
InChIKeyTZYRZARQKZOTGP-UHFFFAOYSA-N
XLogP5.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014866
4-(4-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142904
4-(3-bromophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3144729
4-(3-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142906
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142917
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1136615
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142899
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1014874
(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996842

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 3144725) is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is TZYRZARQKZOTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4/c1-14-8-6-7-9-18(14)30-26(33)22-15(2)29-19-12-27(3,4)13-20(31)24(19)23(22)16-10-17(28)25(32)21(11-16)34-5/h6-11,23,29,32H,12-13H2,1-5H3,(H,30,33).
What are the key properties of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 525.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 3144725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).