N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide

C29H30Br2N2O5 — CID 68675021

IUPACN-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide
SMILESCOc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3cc(OC)c(NC(=O)c4cc(Br)cc(Br)c4)c(O)c32)cc1
InChIInChI=1S/C29H30Br2N2O5/c1-16(34)33-22-14-23(38-6)25(32-27(36)17-11-19(30)13-20(31)12-17)26(35)24(22)29(4,15-28(33,2)3)18-7-9-21(37-5)10-8-18/h7-14,35H,15H2,1-6H3,(H,32,36)
InChIKeyYIRUSZJAYCPGRB-UHFFFAOYSA-N
MW646.38 g/mol
LogP7.03
Rot. Bonds5

About N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide

N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide (PubChem CID 68675021) has the molecular formula C29H30Br2N2O5 and a molecular weight of 646.38 g/mol. Its IUPAC name is N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide.

Molecular Properties

Compound NameN-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide
PubChem CID68675021
Molecular FormulaC29H30Br2N2O5
Molecular Weight646.38 g/mol
Exact Mass644.05
IUPAC NameN-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide
SMILESCOc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3cc(OC)c(NC(=O)c4cc(Br)cc(Br)c4)c(O)c32)cc1
InChIInChI=1S/C29H30Br2N2O5/c1-16(34)33-22-14-23(38-6)25(32-27(36)17-11-19(30)13-20(31)12-17)26(35)24(22)29(4,15-28(33,2)3)18-7-9-21(37-5)10-8-18/h7-14,35H,15H2,1-6H3,(H,32,36)
InChIKeyYIRUSZJAYCPGRB-UHFFFAOYSA-N
XLogP7.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.38
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide?
The IUPAC name of N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide (CID 68675021) is N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide.
What is the SMILES notation for N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide?
The canonical SMILES for N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide is COc1ccc(C2(C)CC(C)(C)N(C(C)=O)c3cc(OC)c(NC(=O)c4cc(Br)cc(Br)c4)c(O)c32)cc1.
What is the InChIKey of N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide?
The InChIKey is YIRUSZJAYCPGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Br2N2O5/c1-16(34)33-22-14-23(38-6)25(32-27(36)17-11-19(30)13-20(31)12-17)26(35)24(22)29(4,15-28(33,2)3)18-7-9-21(37-5)10-8-18/h7-14,35H,15H2,1-6H3,(H,32,36).
What are the key properties of N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide?
N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide has a molecular weight of 646.38 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-6-yl]-3,5-dibromobenzamide is sourced from PubChem (CID 68675021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).