N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide

C32H39BrN4O4S — CID 90849838

IUPACN-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N(C)Cc2cccc(OC)c2)c(NS(=O)(=O)CCC)c1
InChIInChI=1S/C32H39BrN4O4S/c1-6-9-21-14-27-31(29(38)15-21)30(25(18-34)20(3)35-27)23-16-26(33)32(28(17-23)36-42(39,40)12-7-2)37(4)19-22-10-8-11-24(13-22)41-5/h8,10-11,13,16-17,21,25,30,36H,6-7,9,12,14-15,19H2,1-5H3
InChIKeyZZJFXSNCWDEATR-UHFFFAOYSA-N
MW655.66 g/mol
LogP6.98
Rot. Bonds11

About N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide

N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide (PubChem CID 90849838) has the molecular formula C32H39BrN4O4S and a molecular weight of 655.66 g/mol. Its IUPAC name is N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide
PubChem CID90849838
Molecular FormulaC32H39BrN4O4S
Molecular Weight655.66 g/mol
Exact Mass654.19
IUPAC NameN-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide
SMILESCCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N(C)Cc2cccc(OC)c2)c(NS(=O)(=O)CCC)c1
InChIInChI=1S/C32H39BrN4O4S/c1-6-9-21-14-27-31(29(38)15-21)30(25(18-34)20(3)35-27)23-16-26(33)32(28(17-23)36-42(39,40)12-7-2)37(4)19-22-10-8-11-24(13-22)41-5/h8,10-11,13,16-17,21,25,30,36H,6-7,9,12,14-15,19H2,1-5H3
InChIKeyZZJFXSNCWDEATR-UHFFFAOYSA-N
XLogP6.98
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide (CID 90849838) is N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N(C)Cc2cccc(OC)c2)c(NS(=O)(=O)CCC)c1.
What is the InChIKey of N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide?
The InChIKey is ZZJFXSNCWDEATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN4O4S/c1-6-9-21-14-27-31(29(38)15-21)30(25(18-34)20(3)35-27)23-16-26(33)32(28(17-23)36-42(39,40)12-7-2)37(4)19-22-10-8-11-24(13-22)41-5/h8,10-11,13,16-17,21,25,30,36H,6-7,9,12,14-15,19H2,1-5H3.
What are the key properties of N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide?
N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide has a molecular weight of 655.66 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-2-[(3-methoxyphenyl)methyl-methylamino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 90849838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).