5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

C40H53N5O4 — CID 135280082

IUPAC5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
SMILESC=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(OCCCC)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIInChI=1S/C40H53N5O4/c1-6-8-21-49-34-15-17-44(18-16-34)26-30-9-11-31(12-10-30)32-23-35(39(47)41-25-36-27(3)22-28(4)42-40(36)48)29(5)37(24-32)43-33-13-19-45(20-14-33)38(46)7-2/h7,9-12,22-24,33-34,43H,2,6,8,13-21,25-26H2,1,3-5H3,(H,41,47)(H,42,48)
InChIKeyDJFCPQWLZKTWME-UHFFFAOYSA-N
MW667.90 g/mol
LogP6.27
Rot. Bonds13

About 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide

5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (PubChem CID 135280082) has the molecular formula C40H53N5O4 and a molecular weight of 667.90 g/mol. Its IUPAC name is 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
PubChem CID135280082
Molecular FormulaC40H53N5O4
Molecular Weight667.90 g/mol
Exact Mass667.41
IUPAC Name5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
SMILESC=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(OCCCC)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIInChI=1S/C40H53N5O4/c1-6-8-21-49-34-15-17-44(18-16-34)26-30-9-11-31(12-10-30)32-23-35(39(47)41-25-36-27(3)22-28(4)42-40(36)48)29(5)37(24-32)43-33-13-19-45(20-14-33)38(46)7-2/h7,9-12,22-24,33-34,43H,2,6,8,13-21,25-26H2,1,3-5H3,(H,41,47)(H,42,48)
InChIKeyDJFCPQWLZKTWME-UHFFFAOYSA-N
XLogP6.27
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.90
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]phenyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 135280047
5-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide
CID 135280497
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 135280392
5-[3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methylbenzamide
CID 135280555
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-[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-[(2-ethyloxan-4-yl)amino]-2-methyl-5-[4-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]phenyl]benzamide
CID 121375295
3-[cyclohexyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872406
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(piperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 70872340
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-[oxan-4-yl(1,1,2,2,2-pentadeuterioethyl)amino]benzamide
CID 71465172
N-cyclopentyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]aniline;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 142367264

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
The IUPAC name of 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide (CID 135280082) is 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is C=CC(=O)N1CCC(Nc2cc(-c3ccc(CN4CCC(OCCCC)CC4)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1.
What is the InChIKey of 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
The InChIKey is DJFCPQWLZKTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O4/c1-6-8-21-49-34-15-17-44(18-16-34)26-30-9-11-31(12-10-30)32-23-35(39(47)41-25-36-27(3)22-28(4)42-40(36)48)29(5)37(24-32)43-33-13-19-45(20-14-33)38(46)7-2/h7,9-12,22-24,33-34,43H,2,6,8,13-21,25-26H2,1,3-5H3,(H,41,47)(H,42,48).
What are the key properties of 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide?
5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide has a molecular weight of 667.90 g/mol, XLogP of 6.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-butoxypiperidin-1-yl)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[(1-prop-2-enoylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 135280082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).