4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide

About 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide

4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (PubChem CID 158705988) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

Molecular Properties

Compound Name	4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
PubChem CID	158705988
Molecular Formula	C32H39N3O6
Molecular Weight	561.68 g/mol
Exact Mass	561.28
IUPAC Name	4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide
SMILES	CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC)C3)cc2)cc1
InChI	InChI=1S/C32H39N3O6/c1-32(31(38)33-2,28(36)22-41-29-7-5-6-18-40-29)34(3)30(37)26-16-14-24(15-17-26)9-8-23-10-12-25(13-11-23)19-35-20-27(21-35)39-4/h10-17,27,29H,5-7,18-22H2,1-4H3,(H,33,38)/t29?,32-/m1/s1
InChIKey	NEQSQTJEBTZCGN-CUPMVOCTSA-N
XLogP	2.61
TPSA	97.41 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide (CID 158705988) is 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is CNC(=O)[C@@](C)(C(=O)COC1CCCCO1)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CC(OC)C3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

The InChIKey is NEQSQTJEBTZCGN-CUPMVOCTSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-32(31(38)33-2,28(36)22-41-29-7-5-6-18-40-29)34(3)30(37)26-16-14-24(15-17-26)9-8-23-10-12-25(13-11-23)19-35-20-27(21-35)39-4/h10-17,27,29H,5-7,18-22H2,1-4H3,(H,33,38)/t29?,32-/m1/s1.

What are the key properties of 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide?

4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide has a molecular weight of 561.68 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]-N-methyl-N-[(2R)-2-methyl-1-(methylamino)-4-(oxan-2-yloxy)-1,3-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 158705988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).