6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide

C42H53N9O3 — CID 14787999

IUPAC6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCc3ccccn3)C(C)C)nnc12
InChIInChI=1S/C42H53N9O3/c1-4-12-35-40-50-49-39(51(40)27-37(47-35)31-16-11-19-44-25-31)34(21-30-15-10-18-43-24-30)42(54)48-36(22-29-13-6-5-7-14-29)38(52)23-33(28(2)3)41(53)46-26-32-17-8-9-20-45-32/h8-11,15-20,24-25,27-29,33-34,36,38,52H,4-7,12-14,21-23,26H2,1-3H3,(H,46,53)(H,48,54)
InChIKeyRBOBSWNSXTXCCX-UHFFFAOYSA-N
MW731.95 g/mol
LogP6.05
Rot. Bonds17

About 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide

6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide (PubChem CID 14787999) has the molecular formula C42H53N9O3 and a molecular weight of 731.95 g/mol. Its IUPAC name is 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide
PubChem CID14787999
Molecular FormulaC42H53N9O3
Molecular Weight731.95 g/mol
Exact Mass731.43
IUPAC Name6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCc3ccccn3)C(C)C)nnc12
InChIInChI=1S/C42H53N9O3/c1-4-12-35-40-50-49-39(51(40)27-37(47-35)31-16-11-19-44-25-31)34(21-30-15-10-18-43-24-30)42(54)48-36(22-29-13-6-5-7-14-29)38(52)23-33(28(2)3)41(53)46-26-32-17-8-9-20-45-32/h8-11,15-20,24-25,27-29,33-34,36,38,52H,4-7,12-14,21-23,26H2,1-3H3,(H,46,53)(H,48,54)
InChIKeyRBOBSWNSXTXCCX-UHFFFAOYSA-N
XLogP6.05
TPSA160.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.95
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide?
The IUPAC name of 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide (CID 14787999) is 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide.
What is the SMILES notation for 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide?
The canonical SMILES for 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide is CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCc3ccccn3)C(C)C)nnc12.
What is the InChIKey of 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide?
The InChIKey is RBOBSWNSXTXCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N9O3/c1-4-12-35-40-50-49-39(51(40)27-37(47-35)31-16-11-19-44-25-31)34(21-30-15-10-18-43-24-30)42(54)48-36(22-29-13-6-5-7-14-29)38(52)23-33(28(2)3)41(53)46-26-32-17-8-9-20-45-32/h8-11,15-20,24-25,27-29,33-34,36,38,52H,4-7,12-14,21-23,26H2,1-3H3,(H,46,53)(H,48,54).
What are the key properties of 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide?
6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide has a molecular weight of 731.95 g/mol, XLogP of 6.05, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-hydroxy-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]-N-(pyridin-2-ylmethyl)hexanamide is sourced from PubChem (CID 14787999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).