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

C46H68N6O5 — CID 126480593

IUPACtert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C46H68N6O5/c1-46(2,3)57-45(55)40-33-38(56-34-50-24-8-9-25-50)11-13-41(40)47-42-32-37(43(53)51-28-16-35(17-29-51)14-26-48-20-4-5-21-48)10-12-39(42)44(54)52-30-18-36(19-31-52)15-27-49-22-6-7-23-49/h10-13,32-33,35-36,47H,4-9,14-31,34H2,1-3H3
InChIKeyRACKCJYZXDZZMH-UHFFFAOYSA-N
MW785.09 g/mol
LogP7.49
Rot. Bonds14

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

tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate (PubChem CID 126480593) has the molecular formula C46H68N6O5 and a molecular weight of 785.09 g/mol. Its IUPAC name is tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate
PubChem CID126480593
Molecular FormulaC46H68N6O5
Molecular Weight785.09 g/mol
Exact Mass784.53
IUPAC Nametert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate
SMILESCC(C)(C)OC(=O)c1cc(OCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C46H68N6O5/c1-46(2,3)57-45(55)40-33-38(56-34-50-24-8-9-25-50)11-13-41(40)47-42-32-37(43(53)51-28-16-35(17-29-51)14-26-48-20-4-5-21-48)10-12-39(42)44(54)52-30-18-36(19-31-52)15-27-49-22-6-7-23-49/h10-13,32-33,35-36,47H,4-9,14-31,34H2,1-3H3
InChIKeyRACKCJYZXDZZMH-UHFFFAOYSA-N
XLogP7.49
TPSA97.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.09
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-(2-Pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 126480597
tert-butyl N-[2-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methylcarbamoyl]-4-methoxyphenyl]carbamate
CID 162645065
N-[2-[1-[3-[[5-fluoro-2-[[2-[1-[3-[[4-methoxy-2-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]carbamoyl]phenyl]-2-oxopyrrolidin-3-yl]-1-propylpiperidin-4-yl]carbamoyl]phenyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]-1-propylpiperidin-4-yl]-4-methyl-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzamide
CID 137547243
[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 126970784
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480578
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(2-(pyrrolidin-1-yl)ethyl)benzoate
CID 126480582
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(pyrrolidin-1-ylmethoxy)benzoic acid
CID 126480584
Methyl 2-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-5-methoxybenzoate
CID 56074803
Methyl 5-methoxy-2-[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]benzoate
CID 56074874
Methyl 2-[[1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methoxybenzoate
CID 56074903
Methyl 2-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methoxybenzoate
CID 56077177
Methyl 2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-methoxybenzoate
CID 56077238

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate?
The IUPAC name of tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate (CID 126480593) is tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate.
What is the SMILES notation for tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate?
The canonical SMILES for tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate is CC(C)(C)OC(=O)c1cc(OCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate?
The InChIKey is RACKCJYZXDZZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N6O5/c1-46(2,3)57-45(55)40-33-38(56-34-50-24-8-9-25-50)11-13-41(40)47-42-32-37(43(53)51-28-16-35(17-29-51)14-26-48-20-4-5-21-48)10-12-39(42)44(54)52-30-18-36(19-31-52)15-27-49-22-6-7-23-49/h10-13,32-33,35-36,47H,4-9,14-31,34H2,1-3H3.
What are the key properties of tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate?
tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate has a molecular weight of 785.09 g/mol, XLogP of 7.49, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(pyrrolidin-1-ylmethoxy)benzoate is sourced from PubChem (CID 126480593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).