5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

C29H41ClN4O2 — CID 140641689

IUPAC5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)cc(NC(C)C3CCC(NCCC4CC4)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C29H41ClN4O2/c1-17-13-18(2)33-29(36)26(17)16-32-28(35)25-14-23(30)15-27(19(25)3)34-20(4)22-7-9-24(10-8-22)31-12-11-21-5-6-21/h13-15,20-22,24,31,34H,5-12,16H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyLTNHMCABVJWDGH-UHFFFAOYSA-N
MW513.13 g/mol
LogP5.63
Rot. Bonds10

About 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide

5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 140641689) has the molecular formula C29H41ClN4O2 and a molecular weight of 513.13 g/mol. Its IUPAC name is 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID140641689
Molecular FormulaC29H41ClN4O2
Molecular Weight513.13 g/mol
Exact Mass512.29
IUPAC Name5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)cc(NC(C)C3CCC(NCCC4CC4)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C29H41ClN4O2/c1-17-13-18(2)33-29(36)26(17)16-32-28(35)25-14-23(30)15-27(19(25)3)34-20(4)22-7-9-24(10-8-22)31-12-11-21-5-6-21/h13-15,20-22,24,31,34H,5-12,16H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyLTNHMCABVJWDGH-UHFFFAOYSA-N
XLogP5.63
TPSA86.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.13
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide with MolForge

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Related Compounds

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-(methylamino)benzamide
CID 70913266
3-[1-(4-aminocyclohexyl)ethylamino]-5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 140641770
3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
CID 140597876
3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(1,3-thiazol-4-yl)benzamide
CID 140597892
tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate
CID 122684865
5-chloro-3-[cyclopentylmethyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90150984
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-2-methylbenzamide
CID 70913209
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-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-piperidin-1-ylbenzamide
CID 90150987
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312
5-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 90151271
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide
CID 142769773

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 140641689) is 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)cc(NC(C)C3CCC(NCCC4CC4)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is LTNHMCABVJWDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN4O2/c1-17-13-18(2)33-29(36)26(17)16-32-28(35)25-14-23(30)15-27(19(25)3)34-20(4)22-7-9-24(10-8-22)31-12-11-21-5-6-21/h13-15,20-22,24,31,34H,5-12,16H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide?
5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 513.13 g/mol, XLogP of 5.63, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 140641689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).