5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide

C48H68N6O4 — CID 155247537

IUPAC5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCNC(=O)CC4C5CC6CC(C5)CC4C6)CC3)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2O)c1C)C1CCOCC1
InChIInChI=1S/C48H68N6O4/c1-5-54(41-10-18-58-19-11-41)45-27-38(26-42(33(45)4)47(56)50-29-44-31(2)20-32(3)51-48(44)57)37-8-6-34(7-9-37)30-53-16-14-52(15-17-53)13-12-49-46(55)28-43-39-22-35-21-36(24-39)25-40(43)23-35/h6-9,20,26-27,35-36,39-41,43,48,51,57H,5,10-19,21-25,28-30H2,1-4H3,(H,49,55)(H,50,56)
InChIKeyIMXPRYVZVHFCLG-UHFFFAOYSA-N
MW793.11 g/mol
LogP6.24
Rot. Bonds14

About 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide

5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 155247537) has the molecular formula C48H68N6O4 and a molecular weight of 793.11 g/mol. Its IUPAC name is 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide
PubChem CID155247537
Molecular FormulaC48H68N6O4
Molecular Weight793.11 g/mol
Exact Mass792.53
IUPAC Name5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide
SMILESCCN(c1cc(-c2ccc(CN3CCN(CCNC(=O)CC4C5CC6CC(C5)CC4C6)CC3)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2O)c1C)C1CCOCC1
InChIInChI=1S/C48H68N6O4/c1-5-54(41-10-18-58-19-11-41)45-27-38(26-42(33(45)4)47(56)50-29-44-31(2)20-32(3)51-48(44)57)37-8-6-34(7-9-37)30-53-16-14-52(15-17-53)13-12-49-46(55)28-43-39-22-35-21-36(24-39)25-40(43)23-35/h6-9,20,26-27,35-36,39-41,43,48,51,57H,5,10-19,21-25,28-30H2,1-4H3,(H,49,55)(H,50,56)
InChIKeyIMXPRYVZVHFCLG-UHFFFAOYSA-N
XLogP6.24
TPSA109.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.11
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide with MolForge

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Related Compounds

N-[(2,6-dimethyl-4-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 76902142
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[[4-[2-oxo-2-(2-piperazin-1-ylethylamino)ethyl]piperazin-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 175796199
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 118255956
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 130402860
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-methylbenzamide
CID 70874928
N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 91826221
4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenyl]oxane-4-carboxylic acid
CID 155146808
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 70874912
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-[(4-pentanoylpiperazin-1-yl)methyl]phenyl]benzamide
CID 170420540
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 118256014
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide (CID 155247537) is 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide is CCN(c1cc(-c2ccc(CN3CCN(CCNC(=O)CC4C5CC6CC(C5)CC4C6)CC3)cc2)cc(C(=O)NCC2=C(C)C=C(C)NC2O)c1C)C1CCOCC1.
What is the InChIKey of 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide?
The InChIKey is IMXPRYVZVHFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N6O4/c1-5-54(41-10-18-58-19-11-41)45-27-38(26-42(33(45)4)47(56)50-29-44-31(2)20-32(3)51-48(44)57)37-8-6-34(7-9-37)30-53-16-14-52(15-17-53)13-12-49-46(55)28-43-39-22-35-21-36(24-39)25-40(43)23-35/h6-9,20,26-27,35-36,39-41,43,48,51,57H,5,10-19,21-25,28-30H2,1-4H3,(H,49,55)(H,50,56).
What are the key properties of 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide?
5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 793.11 g/mol, XLogP of 6.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]methyl]phenyl]-3-[ethyl(oxan-4-yl)amino]-N-[(2-hydroxy-4,6-dimethyl-1,2-dihydropyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 155247537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).