4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C28H30N2O4 — CID 71825554

About 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 71825554) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

• Compound Name: 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• PubChem CID: 71825554
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
• SMILES: Cc1ncc(CN2CCCCC2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12
• InChI: InChI=1S/C28H30N2O4/c1-17-28-22(20(15-29-17)16-30-9-3-2-7-21(30)8-10-31)13-26(34-28)24-14-27(32)33-25-12-19-6-4-5-18(19)11-23(24)25/h11-15,21,31H,2-10,16H2,1H3
• InChIKey: NLKDRXVWMDUWSV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The IUPAC name of 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 71825554) is 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

What is the SMILES notation for 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The canonical SMILES for 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is Cc1ncc(CN2CCCCC2CCO)c2cc(-c3cc(=O)oc4cc5c(cc34)CCC5)oc12.

What is the InChIKey of 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

The InChIKey is NLKDRXVWMDUWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-17-28-22(20(15-29-17)16-30-9-3-2-7-21(30)8-10-31)13-26(34-28)24-14-27(32)33-25-12-19-6-4-5-18(19)11-23(24)25/h11-15,21,31H,2-10,16H2,1H3.

What are the key properties of 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?

4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 458.56 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-7-methylfuro[2,3-c]pyridin-2-yl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 71825554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).