N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

C39H51N3O7 — CID 67559387

IUPACN-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C39H51N3O7/c1-6-47-33-24-28(25-34(48-7-2)35(33)49-8-3)36(43)42-23-19-38(27-42,30-14-15-31(45-4)32(26-30)46-5)16-22-41-37(44)39(17-20-40-21-18-39)29-12-10-9-11-13-29/h9-15,24-26,40H,6-8,16-23,27H2,1-5H3,(H,41,44)
InChIKeyOWBNQSHZOSVHCI-UHFFFAOYSA-N
MW673.85 g/mol
LogP5.51
Rot. Bonds15

About N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide

N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (PubChem CID 67559387) has the molecular formula C39H51N3O7 and a molecular weight of 673.85 g/mol. Its IUPAC name is N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
PubChem CID67559387
Molecular FormulaC39H51N3O7
Molecular Weight673.85 g/mol
Exact Mass673.37
IUPAC NameN-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
SMILESCCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC
InChIInChI=1S/C39H51N3O7/c1-6-47-33-24-28(25-34(48-7-2)35(33)49-8-3)36(43)42-23-19-38(27-42,30-14-15-31(45-4)32(26-30)46-5)16-22-41-37(44)39(17-20-40-21-18-39)29-12-10-9-11-13-29/h9-15,24-26,40H,6-8,16-23,27H2,1-5H3,(H,41,44)
InChIKeyOWBNQSHZOSVHCI-UHFFFAOYSA-N
XLogP5.51
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.85
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide (CID 67559387) is N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is CCOc1cc(C(=O)N2CCC(CCNC(=O)C3(c4ccccc4)CCNCC3)(c3ccc(OC)c(OC)c3)C2)cc(OCC)c1OCC.
What is the InChIKey of N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is OWBNQSHZOSVHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O7/c1-6-47-33-24-28(25-34(48-7-2)35(33)49-8-3)36(43)42-23-19-38(27-42,30-14-15-31(45-4)32(26-30)46-5)16-22-41-37(44)39(17-20-40-21-18-39)29-12-10-9-11-13-29/h9-15,24-26,40H,6-8,16-23,27H2,1-5H3,(H,41,44).
What are the key properties of N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide?
N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 673.85 g/mol, XLogP of 5.51, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-triethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 67559387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).