1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

C26H32N2O6 — CID 20957883

IUPAC1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C26H32N2O6/c1-16-21(14-27-13-19-11-22(32-4)25(34-6)23(12-19)33-5)24(26(29)30)17(2)28(16)15-18-7-9-20(31-3)10-8-18/h7-12,27H,13-15H2,1-6H3,(H,29,30)
InChIKeyMQJRVPSMUKABND-UHFFFAOYSA-N
MW468.55 g/mol
LogP4.18
Rot. Bonds11

About 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957883) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20957883
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C26H32N2O6/c1-16-21(14-27-13-19-11-22(32-4)25(34-6)23(12-19)33-5)24(26(29)30)17(2)28(16)15-18-7-9-20(31-3)10-8-18/h7-12,27H,13-15H2,1-6H3,(H,29,30)
InChIKeyMQJRVPSMUKABND-UHFFFAOYSA-N
XLogP4.18
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20957883) is 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is COc1ccc(Cn2c(C)c(CNCc3cc(OC)c(OC)c(OC)c3)c(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is MQJRVPSMUKABND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-16-21(14-27-13-19-11-22(32-4)25(34-6)23(12-19)33-5)24(26(29)30)17(2)28(16)15-18-7-9-20(31-3)10-8-18/h7-12,27H,13-15H2,1-6H3,(H,29,30).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(3,4,5-trimethoxyphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).