7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide

C30H36ClN3O5S — CID 166743965

About 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide

7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide (PubChem CID 166743965) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743965
• Molecular Formula: C30H36ClN3O5S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.21
• IUPAC Name: 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide
• SMILES: C#CCc1c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC)C3)CC1)O2
• InChI: InChI=1S/C30H36ClN3O5S/c1-6-7-21-22(28(35)32-14-23-25(40-5)12-17(2)33-29(23)36)13-24(31)27-26(21)38-30(3,39-27)18-8-10-19(11-9-18)34-15-20(16-34)37-4/h1,12-13,18-20H,7-11,14-16H2,2-5H3,(H,32,35)(H,33,36)
• InChIKey: YYYPAHORUYXIOY-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide (CID 166743965) is 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide is C#CCc1c(C(=O)NCc2c(SC)cc(C)[nH]c2=O)cc(Cl)c2c1OC(C)(C1CCC(N3CC(OC)C3)CC1)O2.

What is the InChIKey of 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is YYYPAHORUYXIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-6-7-21-22(28(35)32-14-23-25(40-5)12-17(2)33-29(23)36)13-24(31)27-26(21)38-30(3,39-27)18-8-10-19(11-9-18)34-15-20(16-34)37-4/h1,12-13,18-20H,7-11,14-16H2,2-5H3,(H,32,35)(H,33,36).

What are the key properties of 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide?

7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 586.15 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-4-prop-2-ynyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).