(E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

C41H45ClFN7O4 — CID 171828627

About (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

(E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (PubChem CID 171828627) has the molecular formula C41H45ClFN7O4 and a molecular weight of 754.31 g/mol. Its IUPAC name is (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• PubChem CID: 171828627
• Molecular Formula: C41H45ClFN7O4
• Molecular Weight: 754.31 g/mol
• Exact Mass: 753.32
• IUPAC Name: (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• SMILES: O=C(/C=C/CN1C2CC[C@@H]1COC2)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC12COC2
• InChI: InChI=1S/C41H45ClFN7O4/c42-32-9-2-7-27-6-1-8-30(34(27)32)36-35(43)37-31(20-44-36)38(46-39(45-37)54-26-40-13-4-15-48(40)16-5-14-40)47-18-19-50(41(23-47)24-53-25-41)33(51)10-3-17-49-28-11-12-29(49)22-52-21-28/h1-3,6-10,20,28-29H,4-5,11-19,21-26H2/b10-3+/t28-,29?/m1/s1
• InChIKey: XBBCLJGAHNVQBP-ZPEQKILRSA-N
• XLogP: 5.48
• TPSA: 96.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.31
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (CID 171828627) is (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is O=C(/C=C/CN1C2CC[C@@H]1COC2)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC12COC2.

What is the InChIKey of (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The InChIKey is XBBCLJGAHNVQBP-ZPEQKILRSA-N. The full InChI is InChI=1S/C41H45ClFN7O4/c42-32-9-2-7-27-6-1-8-30(34(27)32)36-35(43)37-31(20-44-36)38(46-39(45-37)54-26-40-13-4-15-48(40)16-5-14-40)47-18-19-50(41(23-47)24-53-25-41)33(51)10-3-17-49-28-11-12-29(49)22-52-21-28/h1-3,6-10,20,28-29H,4-5,11-19,21-26H2/b10-3+/t28-,29?/m1/s1.

What are the key properties of (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

(E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one has a molecular weight of 754.31 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is sourced from PubChem (CID 171828627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).