1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C33H33ClFN5O2 — CID 171552471

About 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171552471) has the molecular formula C33H33ClFN5O2 and a molecular weight of 586.11 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171552471
• Molecular Formula: C33H33ClFN5O2
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2cc(OCC34CCCN3CCC4)nc3cc(-c4cccc5cccc(Cl)c45)cnc23)CC1
• InChI: InChI=1S/C33H33ClFN5O2/c1-22(35)32(41)39-16-14-38(15-17-39)28-19-29(42-21-33-10-4-12-40(33)13-5-11-33)37-27-18-24(20-36-31(27)28)25-8-2-6-23-7-3-9-26(34)30(23)25/h2-3,6-9,18-20H,1,4-5,10-17,21H2
• InChIKey: QZOSJLUKGQARSP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171552471) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2cc(OCC34CCCN3CCC4)nc3cc(-c4cccc5cccc(Cl)c45)cnc23)CC1.

What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is QZOSJLUKGQARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O2/c1-22(35)32(41)39-16-14-38(15-17-39)28-19-29(42-21-33-10-4-12-40(33)13-5-11-33)37-27-18-24(20-36-31(27)28)25-8-2-6-23-7-3-9-26(34)30(23)25/h2-3,6-9,18-20H,1,4-5,10-17,21H2.

What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 586.11 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-1,5-naphthyridin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171552471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).