N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide

C27H39N3O3 — CID 121381000

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide
SMILESCCN(c1cccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCC(C)(O)CCC1
InChIInChI=1S/C27H39N3O3/c1-6-30(21-10-8-14-27(5,33)15-9-11-21)24-13-7-12-22(20(24)4)25(31)28-17-23-18(2)16-19(3)29-26(23)32/h7,12-13,16,21,33H,6,8-11,14-15,17H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyMRPWSBNSUMFWMC-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.53
Rot. Bonds6

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide (PubChem CID 121381000) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide
PubChem CID121381000
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide
SMILESCCN(c1cccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCC(C)(O)CCC1
InChIInChI=1S/C27H39N3O3/c1-6-30(21-10-8-14-27(5,33)15-9-11-21)24-13-7-12-22(20(24)4)25(31)28-17-23-18(2)16-19(3)29-26(23)32/h7,12-13,16,21,33H,6,8-11,14-15,17H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyMRPWSBNSUMFWMC-UHFFFAOYSA-N
XLogP4.53
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.53
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-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
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
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
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
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
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
3-[cyclopentyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 166958022
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethenyl-3-[ethyl-[4-[methyl(oxan-4-yl)amino]cyclohexyl]amino]-2-methylbenzamide
CID 121380968

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide (CID 121381000) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide is CCN(c1cccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCCC(C)(O)CCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide?
The InChIKey is MRPWSBNSUMFWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-6-30(21-10-8-14-27(5,33)15-9-11-21)24-13-7-12-22(20(24)4)25(31)28-17-23-18(2)16-19(3)29-26(23)32/h7,12-13,16,21,33H,6,8-11,14-15,17H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide has a molecular weight of 453.63 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide is sourced from PubChem (CID 121381000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).