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

C24H29N5O7S — CID 15392024

IUPAC2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)c3cc(-n4cnnn4)ccc3OC)C2)cc1OC
InChIInChI=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
InChIKeyVQFQLSCPQRNOLG-UHFFFAOYSA-N
MW531.59 g/mol
LogP1.84
Rot. Bonds10

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 Name2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID15392024
Molecular FormulaC24H29N5O7S
Molecular Weight531.59 g/mol
Exact Mass531.18
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCOc1ccc(C2(CCOS(C)(=O)=O)CCN(C(=O)c3cc(-n4cnnn4)ccc3OC)C2)cc1OC
InChIInChI=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
InChIKeyVQFQLSCPQRNOLG-UHFFFAOYSA-N
XLogP1.84
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).