2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate

C24H29N5O7S — CID 15392024

About 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate

2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 15392024) has the molecular formula C24H29N5O7S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
• PubChem CID: 15392024
• Molecular Formula: C24H29N5O7S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
• SMILES: COc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)c3cc(-n4cnnn4)ccc3OC)C2)cc1OC
• InChI: InChI=1S/C24H29N5O7S/c1-33-20-8-6-18(29-16-25-26-27-29)14-19(20)23(30)28-11-9-24(15-28,10-12-36-37(4,31)32)17-5-7-21(34-2)22(13-17)35-3/h5-8,13-14,16H,9-12,15H2,1-4H3
• InChIKey: VQFQLSCPQRNOLG-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 134.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate?

The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate (CID 15392024) is 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate is COc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)c3cc(-n4cnnn4)ccc3OC)C2)cc1OC.

What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate?

The InChIKey is VQFQLSCPQRNOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7S/c1-33-20-8-6-18(29-16-25-26-27-29)14-19(20)23(30)28-11-9-24(15-28,10-12-36-37(4,31)32)17-5-7-21(34-2)22(13-17)35-3/h5-8,13-14,16H,9-12,15H2,1-4H3.

What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate?

2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 531.59 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 15392024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).