3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide

C39H51N3O7 — CID 67559389

IUPAC3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(C(N)=O)(c3ccccc3)C(c3ccc(OC)c(OC)c3)C2(CC)C2CCNC2)cc(OCC)c1OCC
InChIInChI=1S/C39H51N3O7/c1-7-39(29-18-20-41-25-29)35(26-16-17-30(45-5)31(22-26)46-6)38(37(40)44,28-14-12-11-13-15-28)19-21-42(39)36(43)27-23-32(47-8-2)34(49-10-4)33(24-27)48-9-3/h11-17,22-24,29,35,41H,7-10,18-21,25H2,1-6H3,(H2,40,44)
InChIKeyRQEYVBXSXOTZFA-UHFFFAOYSA-N
MW673.85 g/mol
LogP5.71
Rot. Bonds14

About 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide

3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (PubChem CID 67559389) has the molecular formula C39H51N3O7 and a molecular weight of 673.85 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
PubChem CID67559389
Molecular FormulaC39H51N3O7
Molecular Weight673.85 g/mol
Exact Mass673.37
IUPAC Name3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(C(N)=O)(c3ccccc3)C(c3ccc(OC)c(OC)c3)C2(CC)C2CCNC2)cc(OCC)c1OCC
InChIInChI=1S/C39H51N3O7/c1-7-39(29-18-20-41-25-29)35(26-16-17-30(45-5)31(22-26)46-6)38(37(40)44,28-14-12-11-13-15-28)19-21-42(39)36(43)27-23-32(47-8-2)34(49-10-4)33(24-27)48-9-3/h11-17,22-24,29,35,41H,7-10,18-21,25H2,1-6H3,(H2,40,44)
InChIKeyRQEYVBXSXOTZFA-UHFFFAOYSA-N
XLogP5.71
TPSA121.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.85
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide (CID 67559389) is 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is CCOc1cc(C(=O)N2CCC(C(N)=O)(c3ccccc3)C(c3ccc(OC)c(OC)c3)C2(CC)C2CCNC2)cc(OCC)c1OCC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is RQEYVBXSXOTZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O7/c1-7-39(29-18-20-41-25-29)35(26-16-17-30(45-5)31(22-26)46-6)38(37(40)44,28-14-12-11-13-15-28)19-21-42(39)36(43)27-23-32(47-8-2)34(49-10-4)33(24-27)48-9-3/h11-17,22-24,29,35,41H,7-10,18-21,25H2,1-6H3,(H2,40,44).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide?
3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 673.85 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-ethyl-4-phenyl-2-pyrrolidin-3-yl-1-(3,4,5-triethoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 67559389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).