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

C39H50ClN5O4 — CID 135280555

About 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

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 (PubChem CID 135280555) has the molecular formula C39H50ClN5O4 and a molecular weight of 688.31 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135280555
• Molecular Formula: C39H50ClN5O4
• Molecular Weight: 688.31 g/mol
• Exact Mass: 687.36
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCC(OC)CC4)c(Cl)c3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
• InChI: InChI=1S/C39H50ClN5O4/c1-7-37(46)44-17-11-31(12-18-44)45(8-2)36-22-30(28-9-10-29(35(40)21-28)24-43-15-13-32(49-6)14-16-43)20-33(27(36)5)38(47)41-23-34-25(3)19-26(4)42-39(34)48/h7,9-10,19-22,31-32H,1,8,11-18,23-24H2,2-6H3,(H,41,47)(H,42,48)
• InChIKey: NHPMBOKYTNWELF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.31
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCC(N(CC)c2cc(-c3ccc(CN4CCC(OC)CC4)c(Cl)c3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1.

What is the InChIKey of 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?

The InChIKey is NHPMBOKYTNWELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN5O4/c1-7-37(46)44-17-11-31(12-18-44)45(8-2)36-22-30(28-9-10-29(35(40)21-28)24-43-15-13-32(49-6)14-16-43)20-33(27(36)5)38(47)41-23-34-25(3)19-26(4)42-39(34)48/h7,9-10,19-22,31-32H,1,8,11-18,23-24H2,2-6H3,(H,41,47)(H,42,48).

What are the key properties of 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?

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 has a molecular weight of 688.31 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135280555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).