6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide

C42H60N10O3 — CID 14787997

IUPAC6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN3CCNCC3)C(C)C)nnc12
InChIInChI=1S/C42H60N10O3/c1-4-10-35-40-50-49-39(52(40)28-37(47-35)32-14-9-16-45-27-32)34(23-31-13-8-15-44-26-31)42(55)48-36(24-30-11-6-5-7-12-30)38(53)25-33(29(2)3)41(54)46-19-22-51-20-17-43-18-21-51/h8-9,13-16,26-30,33-34,36,38,43,53H,4-7,10-12,17-25H2,1-3H3,(H,46,54)(H,48,55)
InChIKeyNAKCUPOFVUSMGI-UHFFFAOYSA-N
MW753.01 g/mol
LogP4.36
Rot. Bonds18

About 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide

6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide (PubChem CID 14787997) has the molecular formula C42H60N10O3 and a molecular weight of 753.01 g/mol. Its IUPAC name is 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide
PubChem CID14787997
Molecular FormulaC42H60N10O3
Molecular Weight753.01 g/mol
Exact Mass752.48
IUPAC Name6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN3CCNCC3)C(C)C)nnc12
InChIInChI=1S/C42H60N10O3/c1-4-10-35-40-50-49-39(52(40)28-37(47-35)32-14-9-16-45-27-32)34(23-31-13-8-15-44-26-31)42(55)48-36(24-30-11-6-5-7-12-30)38(53)25-33(29(2)3)41(54)46-19-22-51-20-17-43-18-21-51/h8-9,13-16,26-30,33-34,36,38,43,53H,4-7,10-12,17-25H2,1-3H3,(H,46,54)(H,48,55)
InChIKeyNAKCUPOFVUSMGI-UHFFFAOYSA-N
XLogP4.36
TPSA162.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
The IUPAC name of 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide (CID 14787997) is 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide.
What is the SMILES notation for 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
The canonical SMILES for 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide is CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN3CCNCC3)C(C)C)nnc12.
What is the InChIKey of 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
The InChIKey is NAKCUPOFVUSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N10O3/c1-4-10-35-40-50-49-39(52(40)28-37(47-35)32-14-9-16-45-27-32)34(23-31-13-8-15-44-26-31)42(55)48-36(24-30-11-6-5-7-12-30)38(53)25-33(29(2)3)41(54)46-19-22-51-20-17-43-18-21-51/h8-9,13-16,26-30,33-34,36,38,43,53H,4-7,10-12,17-25H2,1-3H3,(H,46,54)(H,48,55).
What are the key properties of 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide?
6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide has a molecular weight of 753.01 g/mol, XLogP of 4.36, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-hydroxy-N-(2-piperazin-1-ylethyl)-2-propan-2-yl-5-[[2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-pyridin-3-ylpropanoyl]amino]hexanamide is sourced from PubChem (CID 14787997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).