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

C32H46N4O3 — CID 121380968

About 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

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 (PubChem CID 121380968) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121380968
• Molecular Formula: C32H46N4O3
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.36
• IUPAC Name: 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
• SMILES: C=Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCC(N(C)C3CCOCC3)CC2)c1
• InChI: InChI=1S/C32H46N4O3/c1-7-24-18-28(31(37)33-20-29-21(3)17-22(4)34-32(29)38)23(5)30(19-24)36(8-2)27-11-9-25(10-12-27)35(6)26-13-15-39-16-14-26/h7,17-19,25-27H,1,8-16,20H2,2-6H3,(H,33,37)(H,34,38)
• InChIKey: GXIBSLXNHASPCG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCC(N(C)C3CCOCC3)CC2)c1.

What is the InChIKey of 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?

The InChIKey is GXIBSLXNHASPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O3/c1-7-24-18-28(31(37)33-20-29-21(3)17-22(4)34-32(29)38)23(5)30(19-24)36(8-2)27-11-9-25(10-12-27)35(6)26-13-15-39-16-14-26/h7,17-19,25-27H,1,8-16,20H2,2-6H3,(H,33,37)(H,34,38).

What are the key properties of 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?

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 has a molecular weight of 534.75 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121380968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).