N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide

C36H55N3O6 — CID 46886421

IUPACN-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide
SMILESCOc1ccc(CCN(C)CCCC(CNC(=O)C2=CC(C)(C)N(O)C2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C36H55N3O6/c1-25(2)36(27-14-16-30(43-9)32(22-27)45-11,24-37-33(40)28-23-34(3,4)39(41)35(28,5)6)18-12-19-38(7)20-17-26-13-15-29(42-8)31(21-26)44-10/h13-16,21-23,25,41H,12,17-20,24H2,1-11H3,(H,37,40)
InChIKeyKRXRRXMBTCTFSD-UHFFFAOYSA-N
MW625.85 g/mol
LogP5.87
Rot. Bonds16

About N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide (PubChem CID 46886421) has the molecular formula C36H55N3O6 and a molecular weight of 625.85 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide
PubChem CID46886421
Molecular FormulaC36H55N3O6
Molecular Weight625.85 g/mol
Exact Mass625.41
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide
SMILESCOc1ccc(CCN(C)CCCC(CNC(=O)C2=CC(C)(C)N(O)C2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C36H55N3O6/c1-25(2)36(27-14-16-30(43-9)32(22-27)45-11,24-37-33(40)28-23-34(3,4)39(41)35(28,5)6)18-12-19-38(7)20-17-26-13-15-29(42-8)31(21-26)44-10/h13-16,21-23,25,41H,12,17-20,24H2,1-11H3,(H,37,40)
InChIKeyKRXRRXMBTCTFSD-UHFFFAOYSA-N
XLogP5.87
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide (CID 46886421) is N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide is COc1ccc(CCN(C)CCCC(CNC(=O)C2=CC(C)(C)N(O)C2(C)C)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide?
The InChIKey is KRXRRXMBTCTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N3O6/c1-25(2)36(27-14-16-30(43-9)32(22-27)45-11,24-37-33(40)28-23-34(3,4)39(41)35(28,5)6)18-12-19-38(7)20-17-26-13-15-29(42-8)31(21-26)44-10/h13-16,21-23,25,41H,12,17-20,24H2,1-11H3,(H,37,40).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide?
N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide has a molecular weight of 625.85 g/mol, XLogP of 5.87, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]-1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxamide is sourced from PubChem (CID 46886421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).