2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C29H31N5O4 — CID 135581546

About 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 135581546) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 135581546
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: O=C(CN1CCN(C(=O)c2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)o2)CC1)N1CCCC1
• InChI: InChI=1S/C29H31N5O4/c35-27(33-11-1-2-12-33)19-32-13-15-34(16-14-32)29(36)26-18-24(28(38-26)20-7-9-30-10-8-20)22-3-5-23-21(17-22)4-6-25(23)31-37/h3,5,7-10,17-18,37H,1-2,4,6,11-16,19H2/b31-25+
• InChIKey: QBWAHAYJQWLHEL-QCKNELIISA-N
• XLogP: 3.51
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 135581546) is 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CN1CCN(C(=O)c2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)o2)CC1)N1CCCC1.

What is the InChIKey of 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is QBWAHAYJQWLHEL-QCKNELIISA-N. The full InChI is InChI=1S/C29H31N5O4/c35-27(33-11-1-2-12-33)19-32-13-15-34(16-14-32)29(36)26-18-24(28(38-26)20-7-9-30-10-8-20)22-3-5-23-21(17-22)4-6-25(23)31-37/h3,5,7-10,17-18,37H,1-2,4,6,11-16,19H2/b31-25+.

What are the key properties of 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 513.60 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-5-pyridin-4-ylfuran-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 135581546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).