1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one

C52H92N12O3 — CID 21039817

IUPAC1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
SMILESCN1C(C)(C)CN(CCN(c2nc(N(CCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)nc(N(CCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)n2)C2CCCCC2)C(=O)C1(C)C
InChIInChI=1S/C52H92N12O3/c1-47(2)35-59(41(65)50(7,8)56-47)29-32-62(38-23-17-14-18-24-38)44-53-45(63(39-25-19-15-20-26-39)33-30-60-36-48(3,4)57-51(9,10)42(60)66)55-46(54-44)64(40-27-21-16-22-28-40)34-31-61-37-49(5,6)58(13)52(11,12)43(61)67/h38-40,56-57H,14-37H2,1-13H3
InChIKeyVIPKTUNVPQVKOX-UHFFFAOYSA-N
MW933.39 g/mol
LogP6.60
Rot. Bonds15

About 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one

1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one (PubChem CID 21039817) has the molecular formula C52H92N12O3 and a molecular weight of 933.39 g/mol. Its IUPAC name is 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
PubChem CID21039817
Molecular FormulaC52H92N12O3
Molecular Weight933.39 g/mol
Exact Mass932.74
IUPAC Name1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one
SMILESCN1C(C)(C)CN(CCN(c2nc(N(CCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)nc(N(CCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)n2)C2CCCCC2)C(=O)C1(C)C
InChIInChI=1S/C52H92N12O3/c1-47(2)35-59(41(65)50(7,8)56-47)29-32-62(38-23-17-14-18-24-38)44-53-45(63(39-25-19-15-20-26-39)33-30-60-36-48(3,4)57-51(9,10)42(60)66)55-46(54-44)64(40-27-21-16-22-28-40)34-31-61-37-49(5,6)58(13)52(11,12)43(61)67/h38-40,56-57H,14-37H2,1-13H3
InChIKeyVIPKTUNVPQVKOX-UHFFFAOYSA-N
XLogP6.60
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.39
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
The IUPAC name of 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one (CID 21039817) is 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one.
What is the SMILES notation for 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
The canonical SMILES for 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one is CN1C(C)(C)CN(CCN(c2nc(N(CCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)nc(N(CCN3CC(C)(C)NC(C)(C)C3=O)C3CCCCC3)n2)C2CCCCC2)C(=O)C1(C)C.
What is the InChIKey of 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
The InChIKey is VIPKTUNVPQVKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92N12O3/c1-47(2)35-59(41(65)50(7,8)56-47)29-32-62(38-23-17-14-18-24-38)44-53-45(63(39-25-19-15-20-26-39)33-30-60-36-48(3,4)57-51(9,10)42(60)66)55-46(54-44)64(40-27-21-16-22-28-40)34-31-61-37-49(5,6)58(13)52(11,12)43(61)67/h38-40,56-57H,14-37H2,1-13H3.
What are the key properties of 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one?
1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one has a molecular weight of 933.39 g/mol, XLogP of 6.60, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4,6-bis[cyclohexyl-[2-(3,3,5,5-tetramethyl-2-oxopiperazin-1-yl)ethyl]amino]-1,3,5-triazin-2-yl]-cyclohexylamino]ethyl]-3,3,4,5,5-pentamethylpiperazin-2-one is sourced from PubChem (CID 21039817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).