2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

C29H41Cl2N7O4 — CID 140561489

About 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride

2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561489) has the molecular formula C29H41Cl2N7O4 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
• PubChem CID: 140561489
• Molecular Formula: C29H41Cl2N7O4
• Molecular Weight: 622.60 g/mol
• Exact Mass: 621.26
• IUPAC Name: 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
• SMILES: COc1ccc2c(c1)CN(N(C)C(=O)CN(CC(=O)NCCNC(C)C)c1cc(-c3noc(C)n3)ccc1C)C2.Cl.Cl
• InChI: InChI=1S/C29H39N7O4.2ClH/c1-19(2)30-11-12-31-27(37)17-35(26-14-22(8-7-20(26)3)29-32-21(4)40-33-29)18-28(38)34(5)36-15-23-9-10-25(39-6)13-24(23)16-36;;/h7-10,13-14,19,30H,11-12,15-18H2,1-6H3,(H,31,37);2*1H
• InChIKey: QFPIUBRQNBPISD-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?

The IUPAC name of 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561489) is 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?

The canonical SMILES for 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is COc1ccc2c(c1)CN(N(C)C(=O)CN(CC(=O)NCCNC(C)C)c1cc(-c3noc(C)n3)ccc1C)C2.Cl.Cl.

What is the InChIKey of 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?

The InChIKey is QFPIUBRQNBPISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4.2ClH/c1-19(2)30-11-12-31-27(37)17-35(26-14-22(8-7-20(26)3)29-32-21(4)40-33-29)18-28(38)34(5)36-15-23-9-10-25(39-6)13-24(23)16-36;;/h7-10,13-14,19,30H,11-12,15-18H2,1-6H3,(H,31,37);2*1H.

What are the key properties of 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?

2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 622.60 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-[(5-methoxy-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).