2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide

C35H48N4O4S — CID 123394549

IUPAC2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide
SMILESCCN(c1cc(-c2ccc(S(C)(=O)=O)cc2)cc(C(C)C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C35H48N4O4S/c1-9-39(29-14-12-28(13-15-29)38(6)7)33-20-27(26-10-16-30(17-11-26)44(8,42)43)19-31(24(33)4)25(5)34(40)36-21-32-22(2)18-23(3)37-35(32)41/h10-11,16-20,25,28-29H,9,12-15,21H2,1-8H3,(H,36,40)(H,37,41)
InChIKeyKCOLLIHZKHYCQE-UHFFFAOYSA-N
MW620.86 g/mol
LogP5.49
Rot. Bonds10

About 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide

2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide (PubChem CID 123394549) has the molecular formula C35H48N4O4S and a molecular weight of 620.86 g/mol. Its IUPAC name is 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide
PubChem CID123394549
Molecular FormulaC35H48N4O4S
Molecular Weight620.86 g/mol
Exact Mass620.34
IUPAC Name2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide
SMILESCCN(c1cc(-c2ccc(S(C)(=O)=O)cc2)cc(C(C)C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C35H48N4O4S/c1-9-39(29-14-12-28(13-15-29)38(6)7)33-20-27(26-10-16-30(17-11-26)44(8,42)43)19-31(24(33)4)25(5)34(40)36-21-32-22(2)18-23(3)37-35(32)41/h10-11,16-20,25,28-29H,9,12-15,21H2,1-8H3,(H,36,40)(H,37,41)
InChIKeyKCOLLIHZKHYCQE-UHFFFAOYSA-N
XLogP5.49
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.86
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide?
The IUPAC name of 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide (CID 123394549) is 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide.
What is the SMILES notation for 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide?
The canonical SMILES for 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide is CCN(c1cc(-c2ccc(S(C)(=O)=O)cc2)cc(C(C)C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide?
The InChIKey is KCOLLIHZKHYCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4S/c1-9-39(29-14-12-28(13-15-29)38(6)7)33-20-27(26-10-16-30(17-11-26)44(8,42)43)19-31(24(33)4)25(5)34(40)36-21-32-22(2)18-23(3)37-35(32)41/h10-11,16-20,25,28-29H,9,12-15,21H2,1-8H3,(H,36,40)(H,37,41).
What are the key properties of 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide?
2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide has a molecular weight of 620.86 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-5-(4-methylsulfonylphenyl)phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]propanamide is sourced from PubChem (CID 123394549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).