6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide

C40H57N9O3 — CID 14787990

IUPAC6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN(C)C)C(C)C)nnc12
InChIInChI=1S/C40H57N9O3/c1-6-12-33-38-47-46-37(49(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-8-7-9-14-28)36(50)23-31(27(2)3)39(51)43-19-20-48(4)5/h10-11,15-18,24-28,31-32,34,36,50H,6-9,12-14,19-23H2,1-5H3,(H,43,51)(H,45,52)
InChIKeyAYLQFSBXZTZHLQ-UHFFFAOYSA-N
MW711.96 g/mol
LogP5.02
Rot. Bonds18

About 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide

6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide (PubChem CID 14787990) has the molecular formula C40H57N9O3 and a molecular weight of 711.96 g/mol. Its IUPAC name is 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide.

Molecular Properties

Compound Name6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide
PubChem CID14787990
Molecular FormulaC40H57N9O3
Molecular Weight711.96 g/mol
Exact Mass711.46
IUPAC Name6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide
SMILESCCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN(C)C)C(C)C)nnc12
InChIInChI=1S/C40H57N9O3/c1-6-12-33-38-47-46-37(49(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-8-7-9-14-28)36(50)23-31(27(2)3)39(51)43-19-20-48(4)5/h10-11,15-18,24-28,31-32,34,36,50H,6-9,12-14,19-23H2,1-5H3,(H,43,51)(H,45,52)
InChIKeyAYLQFSBXZTZHLQ-UHFFFAOYSA-N
XLogP5.02
TPSA150.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.96
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide?
The IUPAC name of 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide (CID 14787990) is 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide.
What is the SMILES notation for 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide?
The canonical SMILES for 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide is CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN(C)C)C(C)C)nnc12.
What is the InChIKey of 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide?
The InChIKey is AYLQFSBXZTZHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N9O3/c1-6-12-33-38-47-46-37(49(38)26-35(44-33)30-16-11-18-42-25-30)32(21-29-15-10-17-41-24-29)40(52)45-34(22-28-13-8-7-9-14-28)36(50)23-31(27(2)3)39(51)43-19-20-48(4)5/h10-11,15-18,24-28,31-32,34,36,50H,6-9,12-14,19-23H2,1-5H3,(H,43,51)(H,45,52).
What are the key properties of 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide?
6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide has a molecular weight of 711.96 g/mol, XLogP of 5.02, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-N-[2-(dimethylamino)ethyl]-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]hexanamide is sourced from PubChem (CID 14787990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).