3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

C25H31N5O4 — CID 66795643

IUPAC3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCOCc1c(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CC4)no2)cnn1C1CCCCC1
InChIInChI=1S/C25H31N5O4/c1-33-16-22-21(14-26-30(22)20-5-3-2-4-6-20)25-27-24(28-34-25)18-8-7-17-9-11-29(12-10-23(31)32)15-19(17)13-18/h7-8,13-14,20H,2-6,9-12,15-16H2,1H3,(H,31,32)
InChIKeyRCKHYCSLPYWLMV-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.08
Rot. Bonds8

About 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid

3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (PubChem CID 66795643) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
PubChem CID66795643
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
SMILESCOCc1c(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CC4)no2)cnn1C1CCCCC1
InChIInChI=1S/C25H31N5O4/c1-33-16-22-21(14-26-30(22)20-5-3-2-4-6-20)25-27-24(28-34-25)18-8-7-17-9-11-29(12-10-23(31)32)15-19(17)13-18/h7-8,13-14,20H,2-6,9-12,15-16H2,1H3,(H,31,32)
InChIKeyRCKHYCSLPYWLMV-UHFFFAOYSA-N
XLogP4.08
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid (CID 66795643) is 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is COCc1c(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CC4)no2)cnn1C1CCCCC1.
What is the InChIKey of 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
The InChIKey is RCKHYCSLPYWLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-33-16-22-21(14-26-30(22)20-5-3-2-4-6-20)25-27-24(28-34-25)18-8-7-17-9-11-29(12-10-23(31)32)15-19(17)13-18/h7-8,13-14,20H,2-6,9-12,15-16H2,1H3,(H,31,32).
What are the key properties of 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid?
3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 66795643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).