N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide

C30H40N6O3 — CID 57293473

IUPACN-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide
SMILESCCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C3CC(C(C)C)C(=O)O3)nnc12
InChIInChI=1S/C30H40N6O3/c1-4-9-23-29-35-34-27(36(29)18-25(32-23)21-12-8-13-31-17-21)16-28(37)33-24(14-20-10-6-5-7-11-20)26-15-22(19(2)3)30(38)39-26/h8,12-13,17-20,22,24,26H,4-7,9-11,14-16H2,1-3H3,(H,33,37)/t22?,24-,26?/m0/s1
InChIKeyYBYXOWOGLUQEAU-NEQFMPMPSA-N
MW532.69 g/mol
LogP4.72
Rot. Bonds10

About N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide

N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide (PubChem CID 57293473) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide
PubChem CID57293473
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC NameN-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide
SMILESCCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C3CC(C(C)C)C(=O)O3)nnc12
InChIInChI=1S/C30H40N6O3/c1-4-9-23-29-35-34-27(36(29)18-25(32-23)21-12-8-13-31-17-21)16-28(37)33-24(14-20-10-6-5-7-11-20)26-15-22(19(2)3)30(38)39-26/h8,12-13,17-20,22,24,26H,4-7,9-11,14-16H2,1-3H3,(H,33,37)/t22?,24-,26?/m0/s1
InChIKeyYBYXOWOGLUQEAU-NEQFMPMPSA-N
XLogP4.72
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide?
The IUPAC name of N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide (CID 57293473) is N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide is CCCc1nc(-c2cccnc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)C3CC(C(C)C)C(=O)O3)nnc12.
What is the InChIKey of N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide?
The InChIKey is YBYXOWOGLUQEAU-NEQFMPMPSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-4-9-23-29-35-34-27(36(29)18-25(32-23)21-12-8-13-31-17-21)16-28(37)33-24(14-20-10-6-5-7-11-20)26-15-22(19(2)3)30(38)39-26/h8,12-13,17-20,22,24,26H,4-7,9-11,14-16H2,1-3H3,(H,33,37)/t22?,24-,26?/m0/s1.
What are the key properties of N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide?
N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyclohexyl-1-(5-oxo-4-propan-2-yloxolan-2-yl)ethyl]-2-(8-propyl-6-pyridin-3-yl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)acetamide is sourced from PubChem (CID 57293473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).