2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

C26H36ClN7O2 — CID 140561394

IUPAC2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(C)cc2cc1C.Cl
InChIInChI=1S/C26H35N7O2.ClH/c1-5-27-10-11-28-25(34)17-32(24-13-23-22(12-19(24)2)14-30(3)29-23)18-26(35)31(4)33-15-20-8-6-7-9-21(20)16-33;/h6-9,12-14,27H,5,10-11,15-18H2,1-4H3,(H,28,34);1H
InChIKeyBAHHINCOEKCTHI-UHFFFAOYSA-N
MW514.07 g/mol
LogP2.22
Rot. Bonds10

About 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride

2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (PubChem CID 140561394) has the molecular formula C26H36ClN7O2 and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
PubChem CID140561394
Molecular FormulaC26H36ClN7O2
Molecular Weight514.07 g/mol
Exact Mass513.26
IUPAC Name2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
SMILESCCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(C)cc2cc1C.Cl
InChIInChI=1S/C26H35N7O2.ClH/c1-5-27-10-11-28-25(34)17-32(24-13-23-22(12-19(24)2)14-30(3)29-23)18-26(35)31(4)33-15-20-8-6-7-9-21(20)16-33;/h6-9,12-14,27H,5,10-11,15-18H2,1-4H3,(H,28,34);1H
InChIKeyBAHHINCOEKCTHI-UHFFFAOYSA-N
XLogP2.22
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride (CID 140561394) is 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(C)cc2cc1C.Cl.
What is the InChIKey of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
The InChIKey is BAHHINCOEKCTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2.ClH/c1-5-27-10-11-28-25(34)17-32(24-13-23-22(12-19(24)2)14-30(3)29-23)18-26(35)31(4)33-15-20-8-6-7-9-21(20)16-33;/h6-9,12-14,27H,5,10-11,15-18H2,1-4H3,(H,28,34);1H.
What are the key properties of 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride?
2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride has a molecular weight of 514.07 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-(2,5-dimethylindazol-6-yl)amino]-N-[2-(ethylamino)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 140561394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).