tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid

C29H41ClN4O4 — CID 90150990

IUPACtert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C29H41ClN4O4/c1-8-33(21-9-11-22(12-10-21)34(28(37)38)29(5,6)7)25-15-20(30)14-23(19(25)4)26(35)31-16-24-17(2)13-18(3)32-27(24)36/h13-15,21-22H,8-12,16H2,1-7H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyAALDIWUISBRREX-UHFFFAOYSA-N
MW545.12 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid

tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid (PubChem CID 90150990) has the molecular formula C29H41ClN4O4 and a molecular weight of 545.12 g/mol. Its IUPAC name is tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
PubChem CID90150990
Molecular FormulaC29H41ClN4O4
Molecular Weight545.12 g/mol
Exact Mass544.28
IUPAC Nametert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
SMILESCCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C29H41ClN4O4/c1-8-33(21-9-11-22(12-10-21)34(28(37)38)29(5,6)7)25-15-20(30)14-23(19(25)4)26(35)31-16-24-17(2)13-18(3)32-27(24)36/h13-15,21-22H,8-12,16H2,1-7H3,(H,31,35)(H,32,36)(H,37,38)
InChIKeyAALDIWUISBRREX-UHFFFAOYSA-N
XLogP5.80
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90151552
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-methylamino]-2-methylbenzamide
CID 66576544
5-bromo-3-[[4-[(dimethylamino)methyl]cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 163576834
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(4-propan-2-ylcyclohexyl)amino]-2-methyl-5-(trifluoromethyl)benzamide
CID 137382159
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 70874880
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzamide
CID 70913333
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-propan-2-ylbenzamide
CID 90151374
5-chloro-3-[cyclopentylmethyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90150984
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 70872436
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
3-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methyl-5-(4-methylpiperazin-1-yl)anilino]pyrrolidine-1-carboxylic acid
CID 146236142

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid (CID 90150990) is tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid is CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid?
The InChIKey is AALDIWUISBRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN4O4/c1-8-33(21-9-11-22(12-10-21)34(28(37)38)29(5,6)7)25-15-20(30)14-23(19(25)4)26(35)31-16-24-17(2)13-18(3)32-27(24)36/h13-15,21-22H,8-12,16H2,1-7H3,(H,31,35)(H,32,36)(H,37,38).
What are the key properties of tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid?
tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid has a molecular weight of 545.12 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid is sourced from PubChem (CID 90150990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).