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]-3,3,5,5-tetramethylpiperazin-2-one

C51H90N12O3 — CID 22622815

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]-3,3,5,5-tetramethylpiperazin-2-one
SMILESCC1(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)C(C)(C)N1
InChIInChI=1S/C51H90N12O3/c1-46(2)34-58(40(64)49(7,8)55-46)28-31-61(37-22-16-13-17-23-37)43-52-44(62(38-24-18-14-19-25-38)32-29-59-35-47(3,4)56-50(9,10)41(59)65)54-45(53-43)63(39-26-20-15-21-27-39)33-30-60-36-48(5,6)57-51(11,12)42(60)66/h37-39,55-57H,13-36H2,1-12H3
InChIKeyVPYDVGWWXAYRPP-UHFFFAOYSA-N
MW919.36 g/mol
LogP6.26
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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-2-one (PubChem CID 22622815) has the molecular formula C51H90N12O3 and a molecular weight of 919.36 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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-2-one
PubChem CID22622815
Molecular FormulaC51H90N12O3
Molecular Weight919.36 g/mol
Exact Mass918.73
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]-3,3,5,5-tetramethylpiperazin-2-one
SMILESCC1(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)C(C)(C)N1
InChIInChI=1S/C51H90N12O3/c1-46(2)34-58(40(64)49(7,8)55-46)28-31-61(37-22-16-13-17-23-37)43-52-44(62(38-24-18-14-19-25-38)32-29-59-35-47(3,4)56-50(9,10)41(59)65)54-45(53-43)63(39-26-20-15-21-27-39)33-30-60-36-48(5,6)57-51(11,12)42(60)66/h37-39,55-57H,13-36H2,1-12H3
InChIKeyVPYDVGWWXAYRPP-UHFFFAOYSA-N
XLogP6.26
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.36
LogP ≤ 56.26
H-Bond Donors ≤ 53
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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-2-one (CID 22622815) 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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-2-one is CC1(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)C(C)(C)N1.
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]-3,3,5,5-tetramethylpiperazin-2-one?
The InChIKey is VPYDVGWWXAYRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90N12O3/c1-46(2)34-58(40(64)49(7,8)55-46)28-31-61(37-22-16-13-17-23-37)43-52-44(62(38-24-18-14-19-25-38)32-29-59-35-47(3,4)56-50(9,10)41(59)65)54-45(53-43)63(39-26-20-15-21-27-39)33-30-60-36-48(5,6)57-51(11,12)42(60)66/h37-39,55-57H,13-36H2,1-12H3.
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]-3,3,5,5-tetramethylpiperazin-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]-3,3,5,5-tetramethylpiperazin-2-one has a molecular weight of 919.36 g/mol, XLogP of 6.26, 15 rotatable bonds, 3 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]-3,3,5,5-tetramethylpiperazin-2-one is sourced from PubChem (CID 22622815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).