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

C39H51N3O7 — CID 67559384

IUPAC3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(C(C)N3CCC(C(N)=O)(c4ccccc4)C(c4ccc(OC)c(OC)c4)C3)C2)cc(OCC)c1OCC
InChIInChI=1S/C39H51N3O7/c1-7-47-34-22-29(23-35(48-8-2)36(34)49-9-3)37(43)42-19-17-28(24-42)26(4)41-20-18-39(38(40)44,30-13-11-10-12-14-30)31(25-41)27-15-16-32(45-5)33(21-27)46-6/h10-16,21-23,26,28,31H,7-9,17-20,24-25H2,1-6H3,(H2,40,44)
InChIKeyHPGCQHSEJZPDNV-UHFFFAOYSA-N
MW673.85 g/mol
LogP5.66
Rot. Bonds14

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

3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 67559384) has the molecular formula C39H51N3O7 and a molecular weight of 673.85 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
PubChem CID67559384
Molecular FormulaC39H51N3O7
Molecular Weight673.85 g/mol
Exact Mass673.37
IUPAC Name3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(C(C)N3CCC(C(N)=O)(c4ccccc4)C(c4ccc(OC)c(OC)c4)C3)C2)cc(OCC)c1OCC
InChIInChI=1S/C39H51N3O7/c1-7-47-34-22-29(23-35(48-8-2)36(34)49-9-3)37(43)42-19-17-28(24-42)26(4)41-20-18-39(38(40)44,30-13-11-10-12-14-30)31(25-41)27-15-16-32(45-5)33(21-27)46-6/h10-16,21-23,26,28,31H,7-9,17-20,24-25H2,1-6H3,(H2,40,44)
InChIKeyHPGCQHSEJZPDNV-UHFFFAOYSA-N
XLogP5.66
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.85
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide (CID 67559384) is 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide is CCOc1cc(C(=O)N2CCC(C(C)N3CCC(C(N)=O)(c4ccccc4)C(c4ccc(OC)c(OC)c4)C3)C2)cc(OCC)c1OCC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is HPGCQHSEJZPDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O7/c1-7-47-34-22-29(23-35(48-8-2)36(34)49-9-3)37(43)42-19-17-28(24-42)26(4)41-20-18-39(38(40)44,30-13-11-10-12-14-30)31(25-41)27-15-16-32(45-5)33(21-27)46-6/h10-16,21-23,26,28,31H,7-9,17-20,24-25H2,1-6H3,(H2,40,44).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide?
3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 673.85 g/mol, XLogP of 5.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-phenyl-1-[1-[1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 67559384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).