1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride

C28H38Cl2N8O3 — CID 140561397

About 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride

1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride (PubChem CID 140561397) has the molecular formula C28H38Cl2N8O3 and a molecular weight of 605.57 g/mol. Its IUPAC name is 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride
• PubChem CID: 140561397
• Molecular Formula: C28H38Cl2N8O3
• Molecular Weight: 605.57 g/mol
• Exact Mass: 604.24
• IUPAC Name: 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride
• SMILES: CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-n2cc(C(N)=O)cn2)cc1C.Cl.Cl
• InChI: InChI=1S/C28H36N8O3.2ClH/c1-4-30-11-12-31-26(37)18-34(19-27(38)33(3)35-15-21-7-5-6-8-22(21)16-35)25-10-9-24(13-20(25)2)36-17-23(14-32-36)28(29)39;;/h5-10,13-14,17,30H,4,11-12,15-16,18-19H2,1-3H3,(H2,29,39)(H,31,37);2*1H
• InChIKey: WPFKEUWITOWADQ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 128.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride?

The IUPAC name of 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride (CID 140561397) is 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride?

The canonical SMILES for 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride is CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1ccc(-n2cc(C(N)=O)cn2)cc1C.Cl.Cl.

What is the InChIKey of 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride?

The InChIKey is WPFKEUWITOWADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3.2ClH/c1-4-30-11-12-31-26(37)18-34(19-27(38)33(3)35-15-21-7-5-6-8-22(21)16-35)25-10-9-24(13-20(25)2)36-17-23(14-32-36)28(29)39;;/h5-10,13-14,17,30H,4,11-12,15-16,18-19H2,1-3H3,(H2,29,39)(H,31,37);2*1H.

What are the key properties of 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride?

1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 605.57 g/mol, XLogP of 2.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]amino]-3-methylphenyl]pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 140561397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).