tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate

C37H51N5O4 — CID 126480583

IUPACtert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C37H51N5O4/c1-37(2,3)46-36(45)27-8-11-29(12-9-27)38-33-26-28(34(43)41-22-14-30(15-23-41)39-18-4-5-19-39)10-13-32(33)35(44)42-24-16-31(17-25-42)40-20-6-7-21-40/h8-13,26,30-31,38H,4-7,14-25H2,1-3H3
InChIKeyTUYLVIRGYHIJJT-UHFFFAOYSA-N
MW629.85 g/mol
LogP5.79
Rot. Bonds7

About tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate

tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate (PubChem CID 126480583) has the molecular formula C37H51N5O4 and a molecular weight of 629.85 g/mol. Its IUPAC name is tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate
PubChem CID126480583
Molecular FormulaC37H51N5O4
Molecular Weight629.85 g/mol
Exact Mass629.39
IUPAC Nametert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C37H51N5O4/c1-37(2,3)46-36(45)27-8-11-29(12-9-27)38-33-26-28(34(43)41-22-14-30(15-23-41)39-18-4-5-19-39)10-13-32(33)35(44)42-24-16-31(17-25-42)40-20-6-7-21-40/h8-13,26,30-31,38H,4-7,14-25H2,1-3H3
InChIKeyTUYLVIRGYHIJJT-UHFFFAOYSA-N
XLogP5.79
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate?
The IUPAC name of tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate (CID 126480583) is tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate.
What is the SMILES notation for tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate?
The canonical SMILES for tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate is CC(C)(C)OC(=O)c1ccc(Nc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2C(=O)N2CCC(N3CCCC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate?
The InChIKey is TUYLVIRGYHIJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O4/c1-37(2,3)46-36(45)27-8-11-29(12-9-27)38-33-26-28(34(43)41-22-14-30(15-23-41)39-18-4-5-19-39)10-13-32(33)35(44)42-24-16-31(17-25-42)40-20-6-7-21-40/h8-13,26,30-31,38H,4-7,14-25H2,1-3H3.
What are the key properties of tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate?
tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate has a molecular weight of 629.85 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-bis(4-pyrrolidin-1-ylpiperidine-1-carbonyl)anilino]benzoate is sourced from PubChem (CID 126480583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).