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

C28H39Cl2N7O3 — CID 140561516

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1nnc(-c2ccc(C)c(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)o1.Cl.Cl
InChIInChI=1S/C28H37N7O3.2ClH/c1-19(2)29-12-13-30-26(36)17-34(25-14-22(11-10-20(25)3)28-32-31-21(4)38-28)18-27(37)33(5)35-15-23-8-6-7-9-24(23)16-35;;/h6-11,14,19,29H,12-13,15-18H2,1-5H3,(H,30,36);2*1H
InChIKeyQNPOOLQDNJEGPY-UHFFFAOYSA-N
MW592.57 g/mol
LogP3.51
Rot. Bonds11

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

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (PubChem CID 140561516) has the molecular formula C28H39Cl2N7O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
PubChem CID140561516
Molecular FormulaC28H39Cl2N7O3
Molecular Weight592.57 g/mol
Exact Mass591.25
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride
SMILESCc1nnc(-c2ccc(C)c(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)o1.Cl.Cl
InChIInChI=1S/C28H37N7O3.2ClH/c1-19(2)29-12-13-30-26(36)17-34(25-14-22(11-10-20(25)3)28-32-31-21(4)38-28)18-27(37)33(5)35-15-23-8-6-7-9-24(23)16-35;;/h6-11,14,19,29H,12-13,15-18H2,1-5H3,(H,30,36);2*1H
InChIKeyQNPOOLQDNJEGPY-UHFFFAOYSA-N
XLogP3.51
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride (CID 140561516) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is Cc1nnc(-c2ccc(C)c(N(CC(=O)NCCNC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)o1.Cl.Cl.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
The InChIKey is QNPOOLQDNJEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3.2ClH/c1-19(2)29-12-13-30-26(36)17-34(25-14-22(11-10-20(25)3)28-32-31-21(4)38-28)18-27(37)33(5)35-15-23-8-6-7-9-24(23)16-35;;/h6-11,14,19,29H,12-13,15-18H2,1-5H3,(H,30,36);2*1H.
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride has a molecular weight of 592.57 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]-N-[2-(propan-2-ylamino)ethyl]acetamide;dihydrochloride is sourced from PubChem (CID 140561516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).