4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole

C25H33N3O — CID 153274814

About 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole

4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole (PubChem CID 153274814) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole.

Molecular Properties

• Compound Name: 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
• PubChem CID: 153274814
• Molecular Formula: C25H33N3O
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
• SMILES: CCCCC1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C=C21
• InChI: InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22/h9,13-18,26,28H,3-8,10-12H2,1-2H3
• InChIKey: HRPDBTRHOIPNLI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 53.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?

The IUPAC name of 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole (CID 153274814) is 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole.

What is the SMILES notation for 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?

The canonical SMILES for 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole is CCCCC1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C=C21.

What is the InChIKey of 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?

The InChIKey is HRPDBTRHOIPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-3-4-10-18-11-7-5-6-8-12-21-20(18)15-19(27-21)16-24-25(29-2)17-23(28-24)22-13-9-14-26-22/h9,13-18,26,28H,3-8,10-12H2,1-2H3.

What are the key properties of 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?

4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole has a molecular weight of 391.56 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-2-[[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methylidene]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole is sourced from PubChem (CID 153274814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).