4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C30H32N2O8 — CID 22322464

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H32N2O8/c1-36-21-8-5-19(6-9-21)29-28(30(34)35)22(20-7-11-24-26(13-20)40-17-39-24)15-32(29)16-27(33)31-14-18-4-10-23(37-2)25(12-18)38-3/h4-13,22,28-29H,14-17H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyJXKSIMWQQGPZIM-UHFFFAOYSA-N
MW548.59 g/mol
LogP3.60
Rot. Bonds10

About 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322464) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322464
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H32N2O8/c1-36-21-8-5-19(6-9-21)29-28(30(34)35)22(20-7-11-24-26(13-20)40-17-39-24)15-32(29)16-27(33)31-14-18-4-10-23(37-2)25(12-18)38-3/h4-13,22,28-29H,14-17H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyJXKSIMWQQGPZIM-UHFFFAOYSA-N
XLogP3.60
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 22322464) is 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2CC(=O)NCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JXKSIMWQQGPZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-36-21-8-5-19(6-9-21)29-28(30(34)35)22(20-7-11-24-26(13-20)40-17-39-24)15-32(29)16-27(33)31-14-18-4-10-23(37-2)25(12-18)38-3/h4-13,22,28-29H,14-17H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).