1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one

C48H96N6O3 — CID 134414398

IUPAC1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one
SMILESCC(C)(C)CCOCCN1CCN(C(C)(C)CCC(C)(CCC(C)(C)CCCCC(=O)N2CCN(C(C)(C)C)CC2)NC2CCN(CCOC(C)(C)C)CC2)CC1
InChIInChI=1S/C48H96N6O3/c1-43(2,3)25-38-56-39-36-51-28-32-54(33-29-51)47(12,13)22-24-48(14,49-41-18-26-50(27-19-41)37-40-57-45(7,8)9)23-21-46(10,11)20-16-15-17-42(55)52-30-34-53(35-31-52)44(4,5)6/h41,49H,15-40H2,1-14H3
InChIKeyPOAXUOSKWBRQNN-UHFFFAOYSA-N
MW805.33 g/mol
LogP8.55
Rot. Bonds22

About 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one

1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one (PubChem CID 134414398) has the molecular formula C48H96N6O3 and a molecular weight of 805.33 g/mol. Its IUPAC name is 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one
PubChem CID134414398
Molecular FormulaC48H96N6O3
Molecular Weight805.33 g/mol
Exact Mass804.75
IUPAC Name1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one
SMILESCC(C)(C)CCOCCN1CCN(C(C)(C)CCC(C)(CCC(C)(C)CCCCC(=O)N2CCN(C(C)(C)C)CC2)NC2CCN(CCOC(C)(C)C)CC2)CC1
InChIInChI=1S/C48H96N6O3/c1-43(2,3)25-38-56-39-36-51-28-32-54(33-29-51)47(12,13)22-24-48(14,49-41-18-26-50(27-19-41)37-40-57-45(7,8)9)23-21-46(10,11)20-16-15-17-42(55)52-30-34-53(35-31-52)44(4,5)6/h41,49H,15-40H2,1-14H3
InChIKeyPOAXUOSKWBRQNN-UHFFFAOYSA-N
XLogP8.55
TPSA63.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.33
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one?
The IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one (CID 134414398) is 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one?
The canonical SMILES for 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one is CC(C)(C)CCOCCN1CCN(C(C)(C)CCC(C)(CCC(C)(C)CCCCC(=O)N2CCN(C(C)(C)C)CC2)NC2CCN(CCOC(C)(C)C)CC2)CC1.
What is the InChIKey of 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one?
The InChIKey is POAXUOSKWBRQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N6O3/c1-43(2,3)25-38-56-39-36-51-28-32-54(33-29-51)47(12,13)22-24-48(14,49-41-18-26-50(27-19-41)37-40-57-45(7,8)9)23-21-46(10,11)20-16-15-17-42(55)52-30-34-53(35-31-52)44(4,5)6/h41,49H,15-40H2,1-14H3.
What are the key properties of 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one?
1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one has a molecular weight of 805.33 g/mol, XLogP of 8.55, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperazin-1-yl)-12-[4-[2-(3,3-dimethylbutoxy)ethyl]piperazin-1-yl]-6,6,9,12-tetramethyl-9-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]amino]tridecan-1-one is sourced from PubChem (CID 134414398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).