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

C26H36Cl2N6O2 — CID 66881687

IUPAC2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
SMILESCc1ccc(C#N)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C26H34N6O2.2ClH/c1-19(2)29-11-12-32(24-13-21(14-27)10-9-20(24)3)26(34)16-28-15-25(33)30(4)31-17-22-7-5-6-8-23(22)18-31;;/h5-10,13,19,28-29H,11-12,15-18H2,1-4H3;2*1H
InChIKeyITMWCGBMEQOVRD-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.02
Rot. Bonds10

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

2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride (PubChem CID 66881687) has the molecular formula C26H36Cl2N6O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
PubChem CID66881687
Molecular FormulaC26H36Cl2N6O2
Molecular Weight535.52 g/mol
Exact Mass534.23
IUPAC Name2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
SMILESCc1ccc(C#N)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C26H34N6O2.2ClH/c1-19(2)29-11-12-32(24-13-21(14-27)10-9-20(24)3)26(34)16-28-15-25(33)30(4)31-17-22-7-5-6-8-23(22)18-31;;/h5-10,13,19,28-29H,11-12,15-18H2,1-4H3;2*1H
InChIKeyITMWCGBMEQOVRD-UHFFFAOYSA-N
XLogP3.02
TPSA91.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?
The IUPAC name of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride (CID 66881687) is 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride.
What is the SMILES notation for 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?
The canonical SMILES for 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride is Cc1ccc(C#N)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1.Cl.Cl.
What is the InChIKey of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?
The InChIKey is ITMWCGBMEQOVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2.2ClH/c1-19(2)29-11-12-32(24-13-21(14-27)10-9-20(24)3)26(34)16-28-15-25(33)30(4)31-17-22-7-5-6-8-23(22)18-31;;/h5-10,13,19,28-29H,11-12,15-18H2,1-4H3;2*1H.
What are the key properties of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?
2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride has a molecular weight of 535.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 66881687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).