1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea

C30H35N5O6 — CID 143160799

About 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea

1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea (PubChem CID 143160799) has the molecular formula C30H35N5O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
• PubChem CID: 143160799
• Molecular Formula: C30H35N5O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
• SMILES: C=C(CCOc1ccc(-c2n[nH]c3c2C(=O)c2c(NC(=O)NN4CCOCC4)cccc2-3)cc1)C(CCO)CCO
• InChI: InChI=1S/C30H35N5O6/c1-19(20(9-14-36)10-15-37)11-16-41-22-7-5-21(6-8-22)27-26-28(33-32-27)23-3-2-4-24(25(23)29(26)38)31-30(39)34-35-12-17-40-18-13-35/h2-8,20,36-37H,1,9-18H2,(H,32,33)(H2,31,34,39)
• InChIKey: CNFYEJYNUSSHLA-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 149.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?

The IUPAC name of 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea (CID 143160799) is 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea.

What is the SMILES notation for 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?

The canonical SMILES for 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea is C=C(CCOc1ccc(-c2n[nH]c3c2C(=O)c2c(NC(=O)NN4CCOCC4)cccc2-3)cc1)C(CCO)CCO.

What is the InChIKey of 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?

The InChIKey is CNFYEJYNUSSHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O6/c1-19(20(9-14-36)10-15-37)11-16-41-22-7-5-21(6-8-22)27-26-28(33-32-27)23-3-2-4-24(25(23)29(26)38)31-30(39)34-35-12-17-40-18-13-35/h2-8,20,36-37H,1,9-18H2,(H,32,33)(H2,31,34,39).

What are the key properties of 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?

1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea has a molecular weight of 561.64 g/mol, XLogP of 3.36, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 143160799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).