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

C31H38Cl2N6O2 — CID 66882692

IUPAC2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
SMILESCC(C)NCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1-c1ccccc1.Cl.Cl
InChIInChI=1S/C31H36N6O2.2ClH/c1-23(2)34-15-16-37(29-17-24(18-32)13-14-28(29)25-9-5-4-6-10-25)31(39)20-33-19-30(38)35(3)36-21-26-11-7-8-12-27(26)22-36;;/h4-14,17,23,33-34H,15-16,19-22H2,1-3H3;2*1H
InChIKeyOPAITLUJZHGCMO-UHFFFAOYSA-N
MW597.59 g/mol
LogP4.38
Rot. Bonds11

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

2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride (PubChem CID 66882692) has the molecular formula C31H38Cl2N6O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 2-[[2-[5-cyano-2-phenyl-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-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
PubChem CID66882692
Molecular FormulaC31H38Cl2N6O2
Molecular Weight597.59 g/mol
Exact Mass596.24
IUPAC Name2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride
SMILESCC(C)NCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1-c1ccccc1.Cl.Cl
InChIInChI=1S/C31H36N6O2.2ClH/c1-23(2)34-15-16-37(29-17-24(18-32)13-14-28(29)25-9-5-4-6-10-25)31(39)20-33-19-30(38)35(3)36-21-26-11-7-8-12-27(26)22-36;;/h4-14,17,23,33-34H,15-16,19-22H2,1-3H3;2*1H
InChIKeyOPAITLUJZHGCMO-UHFFFAOYSA-N
XLogP4.38
TPSA91.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[5-cyano-2-phenyl-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-phenyl-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-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride (CID 66882692) is 2-[[2-[5-cyano-2-phenyl-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-phenyl-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-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride is CC(C)NCCN(C(=O)CNCC(=O)N(C)N1Cc2ccccc2C1)c1cc(C#N)ccc1-c1ccccc1.Cl.Cl.
What is the InChIKey of 2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?
The InChIKey is OPAITLUJZHGCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2.2ClH/c1-23(2)34-15-16-37(29-17-24(18-32)13-14-28(29)25-9-5-4-6-10-25)31(39)20-33-19-30(38)35(3)36-21-26-11-7-8-12-27(26)22-36;;/h4-14,17,23,33-34H,15-16,19-22H2,1-3H3;2*1H.
What are the key properties of 2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride?
2-[[2-[5-cyano-2-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride has a molecular weight of 597.59 g/mol, XLogP of 4.38, 11 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-phenyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-(1,3-dihydroisoindol-2-yl)-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 66882692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).