1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea

C28H31ClN4O5 — CID 167647923

About 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea

1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea (PubChem CID 167647923) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea
• PubChem CID: 167647923
• Molecular Formula: C28H31ClN4O5
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.20
• IUPAC Name: 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea
• SMILES: Cc1c(Cl)cc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3)cc1CN1CCOCC1
• InChI: InChI=1S/C28H31ClN4O5/c1-17-20(15-32-6-8-38-9-7-32)11-21(12-24(17)29)31-28(37)30-14-18-2-3-19-16-33(27(36)23(19)10-18)25-5-4-22(34)13-26(25)35/h2-3,10-12,25H,4-9,13-16H2,1H3,(H2,30,31,37)
• InChIKey: QDNPGDGZEXHTEC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea (CID 167647923) is 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea is Cc1c(Cl)cc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3)cc1CN1CCOCC1.

What is the InChIKey of 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

The InChIKey is QDNPGDGZEXHTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-17-20(15-32-6-8-38-9-7-32)11-21(12-24(17)29)31-28(37)30-14-18-2-3-19-16-33(27(36)23(19)10-18)25-5-4-22(34)13-26(25)35/h2-3,10-12,25H,4-9,13-16H2,1H3,(H2,30,31,37).

What are the key properties of 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea?

1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea has a molecular weight of 539.03 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-methyl-5-(morpholin-4-ylmethyl)phenyl]-3-[[2-(2,4-dioxocyclohexyl)-3-oxo-1H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 167647923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).