(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H27BrN2O5 — CID 996866

IUPAC(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C27H27BrN2O5/c1-14-23(26(32)30-17-7-5-6-8-20(17)33-4)24(15-9-21-22(10-16(15)28)35-13-34-21)25-18(29-14)11-27(2,3)12-19(25)31/h5-10,24,29H,11-13H2,1-4H3,(H,30,32)/t24-/m1/s1
InChIKeySGAFLEFTBYITOE-XMMPIXPASA-N
MW539.43 g/mol
LogP5.43
Rot. Bonds4

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

(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 996866) has the molecular formula C27H27BrN2O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID996866
Molecular FormulaC27H27BrN2O5
Molecular Weight539.43 g/mol
Exact Mass538.11
IUPAC Name(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C27H27BrN2O5/c1-14-23(26(32)30-17-7-5-6-8-20(17)33-4)24(15-9-21-22(10-16(15)28)35-13-34-21)25-18(29-14)11-27(2,3)12-19(25)31/h5-10,24,29H,11-13H2,1-4H3,(H,30,32)/t24-/m1/s1
InChIKeySGAFLEFTBYITOE-XMMPIXPASA-N
XLogP5.43
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

(4S)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996842
4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142928
(4S)-N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 996833
4-(2-butoxyphenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142941
4-(3-fluorophenyl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142947
4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894692
(4S)-4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349502
benzyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103056
(4S)-4-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1135339
cyclopentyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981209
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
(4S)-4-(2-bromophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1014765

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 996866) is (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2.
What is the InChIKey of (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is SGAFLEFTBYITOE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27BrN2O5/c1-14-23(26(32)30-17-7-5-6-8-20(17)33-4)24(15-9-21-22(10-16(15)28)35-13-34-21)25-18(29-14)11-27(2,3)12-19(25)31/h5-10,24,29H,11-13H2,1-4H3,(H,30,32)/t24-/m1/s1.
What are the key properties of (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 539.43 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 996866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).