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

C27H36N4O2 — CID 90450761

IUPAC3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide
SMILESC#Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(N(CC)C2CCC(N(C)C)CC2)c1
InChIInChI=1S/C27H36N4O2/c1-7-20-14-21(26(32)28-17-25-18(3)13-19(4)29-27(25)33)16-24(15-20)31(8-2)23-11-9-22(10-12-23)30(5)6/h1,13-16,22-23H,8-12,17H2,2-6H3,(H,28,32)(H,29,33)
InChIKeyQSOUYWMWCKCHIU-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.60
Rot. Bonds7

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

3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide (PubChem CID 90450761) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide.

Molecular Properties

Compound Name3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide
PubChem CID90450761
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide
SMILESC#Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(N(CC)C2CCC(N(C)C)CC2)c1
InChIInChI=1S/C27H36N4O2/c1-7-20-14-21(26(32)28-17-25-18(3)13-19(4)29-27(25)33)16-24(15-20)31(8-2)23-11-9-22(10-12-23)30(5)6/h1,13-16,22-23H,8-12,17H2,2-6H3,(H,28,32)(H,29,33)
InChIKeyQSOUYWMWCKCHIU-UHFFFAOYSA-N
XLogP3.60
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
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]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 118424481
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]benzamide
CID 163565417
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 90143619
4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-1-methylindazole-6-carboxamide
CID 137484838
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide
CID 123923674
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(oxan-4-yl)amino]-5-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]benzamide
CID 135369505
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872589
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(5-hydroxy-5-methylcyclooctyl)amino]-2-methylbenzamide
CID 121381000
(2S)-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4,7-trimethyl-1,3-benzodioxole-5-carboxamide
CID 126481769

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide?
The IUPAC name of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide (CID 90450761) is 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide.
What is the SMILES notation for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide?
The canonical SMILES for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide is C#Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(N(CC)C2CCC(N(C)C)CC2)c1.
What is the InChIKey of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide?
The InChIKey is QSOUYWMWCKCHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-7-20-14-21(26(32)28-17-25-18(3)13-19(4)29-27(25)33)16-24(15-20)31(8-2)23-11-9-22(10-12-23)30(5)6/h1,13-16,22-23H,8-12,17H2,2-6H3,(H,28,32)(H,29,33).
What are the key properties of 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide?
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide has a molecular weight of 448.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethynylbenzamide is sourced from PubChem (CID 90450761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).