[3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C28H27N3O4S — CID 149492631

About [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 149492631) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
• PubChem CID: 149492631
• Molecular Formula: C28H27N3O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.17
• IUPAC Name: [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
• SMILES: COc1cccnc1CC1CN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1
• InChI: InChI=1S/C28H27N3O4S/c1-19-14-22(28(32)31-16-20(17-31)15-24-25(35-2)8-5-12-29-24)10-11-23(19)18-36(33,34)26-9-3-6-21-7-4-13-30-27(21)26/h3-14,20H,15-18H2,1-2H3
• InChIKey: ZFKDEYFXIKCMKH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

The IUPAC name of [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 149492631) is [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

What is the SMILES notation for [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

The canonical SMILES for [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1cccnc1CC1CN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)c(C)c2)C1.

What is the InChIKey of [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

The InChIKey is ZFKDEYFXIKCMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-19-14-22(28(32)31-16-20(17-31)15-24-25(35-2)8-5-12-29-24)10-11-23(19)18-36(33,34)26-9-3-6-21-7-4-13-30-27(21)26/h3-14,20H,15-18H2,1-2H3.

What are the key properties of [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

[3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 501.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-methoxy-2-pyridinyl)methyl]azetidin-1-yl]-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 149492631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).