(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

C29H30BrN3O5S — CID 98127347

IUPAC(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc(OC)c([C@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H30BrN3O5S/c1-14-24(27(35)33-28-32-17-9-15(30)7-8-23(17)39-28)25(26-18(31-14)12-29(2,3)13-19(26)34)16-10-21(37-5)22(38-6)11-20(16)36-4/h7-11,25,31H,12-13H2,1-6H3,(H,32,33,35)/t25-/m0/s1
InChIKeyGHHKHNBJQZMEPF-VWLOTQADSA-N
MW612.55 g/mol
LogP6.33
Rot. Bonds6

About (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 98127347) has the molecular formula C29H30BrN3O5S and a molecular weight of 612.55 g/mol. Its IUPAC name is (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID98127347
Molecular FormulaC29H30BrN3O5S
Molecular Weight612.55 g/mol
Exact Mass611.11
IUPAC Name(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1cc(OC)c([C@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H30BrN3O5S/c1-14-24(27(35)33-28-32-17-9-15(30)7-8-23(17)39-28)25(26-18(31-14)12-29(2,3)13-19(26)34)16-10-21(37-5)22(38-6)11-20(16)36-4/h7-11,25,31H,12-13H2,1-6H3,(H,32,33,35)/t25-/m0/s1
InChIKeyGHHKHNBJQZMEPF-VWLOTQADSA-N
XLogP6.33
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

(4S)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 124578542
N-(5-bromo-1,3-benzothiazol-2-yl)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 44726618
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 23828206
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848370
(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996842
(4R)-N-(6-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92905273
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 6615165
N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3693010
4-(5-bromo-2-methoxyphenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2937317
4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 5060624
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23804087

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 98127347) is (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1cc(OC)c([C@H]2C(C(=O)Nc3nc4cc(Br)ccc4s3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is GHHKHNBJQZMEPF-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30BrN3O5S/c1-14-24(27(35)33-28-32-17-9-15(30)7-8-23(17)39-28)25(26-18(31-14)12-29(2,3)13-19(26)34)16-10-21(37-5)22(38-6)11-20(16)36-4/h7-11,25,31H,12-13H2,1-6H3,(H,32,33,35)/t25-/m0/s1.
What are the key properties of (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 612.55 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 98127347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).