(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone

C31H36N4O3S — CID 166686622

About (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone (PubChem CID 166686622) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone
• PubChem CID: 166686622
• Molecular Formula: C31H36N4O3S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.25
• IUPAC Name: (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone
• SMILES: COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2CCC23CN(c2ccccn2)C3)c1
• InChI: InChI=1S/C31H36N4O3S/c1-22-10-11-23(2)26(15-22)30(36)33-17-27(37-3)28(18-33)38-25-8-6-7-24(16-25)19-39-35-14-12-31(35)20-34(21-31)29-9-4-5-13-32-29/h4-11,13,15-16,27-28H,12,14,17-21H2,1-3H3
• InChIKey: YXVXRALHIJMVBU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 58.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

The IUPAC name of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone (CID 166686622) is (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

The canonical SMILES for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2CCC23CN(c2ccccn2)C3)c1.

What is the InChIKey of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

The InChIKey is YXVXRALHIJMVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-22-10-11-23(2)26(15-22)30(36)33-17-27(37-3)28(18-33)38-25-8-6-7-24(16-25)19-39-35-14-12-31(35)20-34(21-31)29-9-4-5-13-32-29/h4-11,13,15-16,27-28H,12,14,17-21H2,1-3H3.

What are the key properties of (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone?

(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone has a molecular weight of 544.72 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl)-[3-methoxy-4-[3-[(6-pyridin-2-yl-1,6-diazaspiro[3.3]heptan-1-yl)sulfanylmethyl]phenoxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166686622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).