1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride

C28H37Cl2N7O5 — CID 162337804

About 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride

1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride (PubChem CID 162337804) has the molecular formula C28H37Cl2N7O5 and a molecular weight of 622.55 g/mol. Its IUPAC name is 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride
• PubChem CID: 162337804
• Molecular Formula: C28H37Cl2N7O5
• Molecular Weight: 622.55 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride
• SMILES: CN1CCN(NC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OCCN(CCO)CCO)cc4)n[nH]c2-3)CC1.Cl.Cl
• InChI: InChI=1S/C28H35N7O5.2ClH/c1-33-9-11-35(12-10-33)32-28(39)29-22-4-2-3-21-23(22)27(38)24-25(30-31-26(21)24)19-5-7-20(8-6-19)40-18-15-34(13-16-36)14-17-37;;/h2-8,36-37H,9-18H2,1H3,(H,30,31)(H2,29,32,39);2*1H
• InChIKey: YWZJALWOAZYHEO-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 146.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride?

The IUPAC name of 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride (CID 162337804) is 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride.

What is the SMILES notation for 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride?

The canonical SMILES for 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride is CN1CCN(NC(=O)Nc2cccc3c2C(=O)c2c(-c4ccc(OCCN(CCO)CCO)cc4)n[nH]c2-3)CC1.Cl.Cl.

What is the InChIKey of 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride?

The InChIKey is YWZJALWOAZYHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5.2ClH/c1-33-9-11-35(12-10-33)32-28(39)29-22-4-2-3-21-23(22)27(38)24-25(30-31-26(21)24)19-5-7-20(8-6-19)40-18-15-34(13-16-36)14-17-37;;/h2-8,36-37H,9-18H2,1H3,(H,30,31)(H2,29,32,39);2*1H.

What are the key properties of 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride?

1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride has a molecular weight of 622.55 g/mol, XLogP of 2.08, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride is sourced from PubChem (CID 162337804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).