methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate

C30H32IN5O5 — CID 158542940

About methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate

methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate (PubChem CID 158542940) has the molecular formula C30H32IN5O5 and a molecular weight of 669.52 g/mol. Its IUPAC name is methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate
• PubChem CID: 158542940
• Molecular Formula: C30H32IN5O5
• Molecular Weight: 669.52 g/mol
• Exact Mass: 669.14
• IUPAC Name: methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(C(=O)/N=I/C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)CC1
• InChI: InChI=1S/C30H32IN5O5/c1-18(2)40-26-10-7-20(16-21(26)17-32)29-33-28(35-41-29)24-6-4-5-23-22(24)8-9-25(23)31-34-30(38)36-13-11-19(12-14-36)15-27(37)39-3/h4-7,10,16,18-19,25H,8-9,11-15H2,1-3H3
• InChIKey: HOTCVDABFMJFFW-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 130.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.52
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate (CID 158542940) is methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)/N=I/C2CCc3c(-c4noc(-c5ccc(OC(C)C)c(C#N)c5)n4)cccc32)CC1.

What is the InChIKey of methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate?

The InChIKey is HOTCVDABFMJFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32IN5O5/c1-18(2)40-26-10-7-20(16-21(26)17-32)29-33-28(35-41-29)24-6-4-5-23-22(24)8-9-25(23)31-34-30(38)36-13-11-19(12-14-36)15-27(37)39-3/h4-7,10,16,18-19,25H,8-9,11-15H2,1-3H3.

What are the key properties of methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate?

methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate has a molecular weight of 669.52 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-λ3-iodanylidene]carbamoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 158542940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).