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

C47H70N6O4 — CID 126480582

IUPACtert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(CCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C47H70N6O4/c1-47(2,3)57-46(56)41-34-38(16-29-51-25-8-9-26-51)10-13-42(41)48-43-35-39(44(54)52-30-17-36(18-31-52)14-27-49-21-4-5-22-49)11-12-40(43)45(55)53-32-19-37(20-33-53)15-28-50-23-6-7-24-50/h10-13,34-37,48H,4-9,14-33H2,1-3H3
InChIKeyLZTZLRGRWIHQJQ-UHFFFAOYSA-N
MW783.12 g/mol
LogP7.70
Rot. Bonds14

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

tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate (PubChem CID 126480582) has the molecular formula C47H70N6O4 and a molecular weight of 783.12 g/mol. Its IUPAC name is tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate
PubChem CID126480582
Molecular FormulaC47H70N6O4
Molecular Weight783.12 g/mol
Exact Mass782.55
IUPAC Nametert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(CCN2CCCC2)ccc1Nc1cc(C(=O)N2CCC(CCN3CCCC3)CC2)ccc1C(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C47H70N6O4/c1-47(2,3)57-46(56)41-34-38(16-29-51-25-8-9-26-51)10-13-42(41)48-43-35-39(44(54)52-30-17-36(18-31-52)14-27-49-21-4-5-22-49)11-12-40(43)45(55)53-32-19-37(20-33-53)15-28-50-23-6-7-24-50/h10-13,34-37,48H,4-9,14-33H2,1-3H3
InChIKeyLZTZLRGRWIHQJQ-UHFFFAOYSA-N
XLogP7.70
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.12
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-((2,5-bis(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)amino)benzoate
CID 126480583
4-((2,5-Bis(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480589
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-4-(2-(pyrrolidin-1-yl)ethyl)benzoic acid
CID 126480577
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 4-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)benzoate
CID 126480581
Tert-butyl 4-((2,5-bis(4-(2-(piperidin-1-yl)ethyl)piperazine-1-carbonyl)phenyl)amino)benzoate
CID 126480590
2-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(2-(pyrrolidin-1-yl)ethyl)benzoic acid
CID 126480592
Tert-butyl 2-((2,5-bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)-5-(pyrrolidin-1-ylmethoxy)benzoate
CID 126480593
4-((2,5-Bis(4-(2-(pyrrolidin-1-yl)ethyl)piperidine-1-carbonyl)phenyl)amino)benzoic acid
CID 126480600
Tert-butyl 2-[[5-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508462
Tert-butyl 4-(2-methylphenyl)-2-[(2-methyl-5-piperidin-1-ylbenzoyl)amino]benzoate
CID 58508481
Tert-butyl 4-[3-[(2-methoxycarbonyl-5-phenylphenyl)carbamoyl]-4-methylphenyl]piperidine-1-carboxylate
CID 58508518

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-(2-pyrrolidin-1-ylethyl)benzoate?
The IUPAC name of tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate (CID 126480582) is tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate?
The canonical SMILES for tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate is CC(C)(C)OC(=O)c1cc(CCN2CCCC2)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-(2-pyrrolidin-1-ylethyl)benzoate?
The InChIKey is LZTZLRGRWIHQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N6O4/c1-47(2,3)57-46(56)41-34-38(16-29-51-25-8-9-26-51)10-13-42(41)48-43-35-39(44(54)52-30-17-36(18-31-52)14-27-49-21-4-5-22-49)11-12-40(43)45(55)53-32-19-37(20-33-53)15-28-50-23-6-7-24-50/h10-13,34-37,48H,4-9,14-33H2,1-3H3.
What are the key properties of tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate?
tert-butyl 2-[2,5-bis[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]anilino]-5-(2-pyrrolidin-1-ylethyl)benzoate has a molecular weight of 783.12 g/mol, XLogP of 7.70, 14 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-pyrrolidin-1-ylethyl)benzoate is sourced from PubChem (CID 126480582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).