[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone

C37H38N12O2 — CID 166346757

IUPAC[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone
SMILESCC1CN(C(=O)c2cc(CN3CCCC(n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12
InChIInChI=1S/C37H38N12O2/c1-26-20-45(16-17-47(26)35-36-41-39-25-46(36)15-13-38-35)37(50)32-19-31(51-42-32)24-44-14-7-11-30(23-44)49-22-29(40-43-49)21-48-33-12-6-5-10-28(33)18-34(48)27-8-3-2-4-9-27/h2-6,8-10,12-13,15,18-19,22,25-26,30H,7,11,14,16-17,20-21,23-24H2,1H3
InChIKeyDDXJDTHSMVEYHZ-UHFFFAOYSA-N
MW682.79 g/mol
LogP4.56
Rot. Bonds8

About [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone

[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 166346757) has the molecular formula C37H38N12O2 and a molecular weight of 682.79 g/mol. Its IUPAC name is [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID166346757
Molecular FormulaC37H38N12O2
Molecular Weight682.79 g/mol
Exact Mass682.32
IUPAC Name[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone
SMILESCC1CN(C(=O)c2cc(CN3CCCC(n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12
InChIInChI=1S/C37H38N12O2/c1-26-20-45(16-17-47(26)35-36-41-39-25-46(36)15-13-38-35)37(50)32-19-31(51-42-32)24-44-14-7-11-30(23-44)49-22-29(40-43-49)21-48-33-12-6-5-10-28(33)18-34(48)27-8-3-2-4-9-27/h2-6,8-10,12-13,15,18-19,22,25-26,30H,7,11,14,16-17,20-21,23-24H2,1H3
InChIKeyDDXJDTHSMVEYHZ-UHFFFAOYSA-N
XLogP4.56
TPSA131.54 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone (CID 166346757) is [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone is CC1CN(C(=O)c2cc(CN3CCCC(n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)C3)on2)CCN1c1nccn2cnnc12.
What is the InChIKey of [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is DDXJDTHSMVEYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N12O2/c1-26-20-45(16-17-47(26)35-36-41-39-25-46(36)15-13-38-35)37(50)32-19-31(51-42-32)24-44-14-7-11-30(23-44)49-22-29(40-43-49)21-48-33-12-6-5-10-28(33)18-34(48)27-8-3-2-4-9-27/h2-6,8-10,12-13,15,18-19,22,25-26,30H,7,11,14,16-17,20-21,23-24H2,1H3.
What are the key properties of [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone?
[3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 682.79 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-[5-[[3-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 166346757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).