2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide

C32H45ClN4O5 — CID 146351994

About 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide

2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide (PubChem CID 146351994) has the molecular formula C32H45ClN4O5 and a molecular weight of 601.19 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide
• PubChem CID: 146351994
• Molecular Formula: C32H45ClN4O5
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.31
• IUPAC Name: 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide
• SMILES: CCN(c1cc(OC2CC(N3C[C@@H](C)O[C@@H](C)C3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1Cl)C1CCOCC1
• InChI: InChI=1S/C32H45ClN4O5/c1-6-37(23-7-9-40-10-8-23)29-15-26(42-25-12-24(13-25)36-17-21(4)41-22(5)18-36)14-27(30(29)33)31(38)34-16-28-19(2)11-20(3)35-32(28)39/h11,14-15,21-25H,6-10,12-13,16-18H2,1-5H3,(H,34,38)(H,35,39)/t21-,22+,24?,25?
• InChIKey: YIGFWRZYRVABIY-QHSWPGFUSA-N
• XLogP: 4.60
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide?

The IUPAC name of 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide (CID 146351994) is 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide.

What is the SMILES notation for 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide?

The canonical SMILES for 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide is CCN(c1cc(OC2CC(N3C[C@@H](C)O[C@@H](C)C3)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1Cl)C1CCOCC1.

What is the InChIKey of 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide?

The InChIKey is YIGFWRZYRVABIY-QHSWPGFUSA-N. The full InChI is InChI=1S/C32H45ClN4O5/c1-6-37(23-7-9-40-10-8-23)29-15-26(42-25-12-24(13-25)36-17-21(4)41-22(5)18-36)14-27(30(29)33)31(38)34-16-28-19(2)11-20(3)35-32(28)39/h11,14-15,21-25H,6-10,12-13,16-18H2,1-5H3,(H,34,38)(H,35,39)/t21-,22+,24?,25?.

What are the key properties of 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide?

2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide has a molecular weight of 601.19 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide is sourced from PubChem (CID 146351994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).