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

C35H44N4O4 — CID 121375295

About 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

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 (PubChem CID 121375295) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121375295
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: 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
• SMILES: CCC1CC(Nc2cc(-c3ccc(CN4C[C@H]5C[C@@H]4CO5)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCO1
• InChI: InChI=1S/C35H44N4O4/c1-5-29-15-27(10-11-42-29)38-33-14-26(25-8-6-24(7-9-25)18-39-19-30-16-28(39)20-43-30)13-31(23(33)4)34(40)36-17-32-21(2)12-22(3)37-35(32)41/h6-9,12-14,27-30,38H,5,10-11,15-20H2,1-4H3,(H,36,40)(H,37,41)/t27?,28-,29?,30-/m1/s1
• InChIKey: IWRHDTUCZURLDZ-NJYYWGPDSA-N
• XLogP: 5.24
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC1CC(Nc2cc(-c3ccc(CN4C[C@H]5C[C@@H]4CO5)cc3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCO1.

What is the InChIKey of 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?

The InChIKey is IWRHDTUCZURLDZ-NJYYWGPDSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-5-29-15-27(10-11-42-29)38-33-14-26(25-8-6-24(7-9-25)18-39-19-30-16-28(39)20-43-30)13-31(23(33)4)34(40)36-17-32-21(2)12-22(3)37-35(32)41/h6-9,12-14,27-30,38H,5,10-11,15-20H2,1-4H3,(H,36,40)(H,37,41)/t27?,28-,29?,30-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 584.76 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121375295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).