2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C40H47ClN8O3 — CID 176509807

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509807) has the molecular formula C40H47ClN8O3 and a molecular weight of 723.32 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176509807
• Molecular Formula: C40H47ClN8O3
• Molecular Weight: 723.32 g/mol
• Exact Mass: 722.35
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1C[C@@H]2C[C@H]1CO2
• InChI: InChI=1S/C40H47ClN8O3/c41-33-8-1-6-28-7-2-9-35(37(28)33)46-19-12-32-34(25-46)43-39(52-27-40-13-4-17-48(40)18-5-14-40)44-38(32)47-20-21-49(29(23-47)11-15-42)36(50)10-3-16-45-24-31-22-30(45)26-51-31/h1-3,6-10,29-31H,4-5,11-14,16-27H2/b10-3+/t29-,30-,31-/m0/s1
• InChIKey: BDUYCMGVUZJLOS-XGLXIQFPSA-N
• XLogP: 4.81
• TPSA: 101.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.32
LogP ≤ 5	4.81
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 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509807) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1C[C@@H]2C[C@H]1CO2.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is BDUYCMGVUZJLOS-XGLXIQFPSA-N. The full InChI is InChI=1S/C40H47ClN8O3/c41-33-8-1-6-28-7-2-9-35(37(28)33)46-19-12-32-34(25-46)43-39(52-27-40-13-4-17-48(40)18-5-14-40)44-38(32)47-20-21-49(29(23-47)11-15-42)36(50)10-3-16-45-24-31-22-30(45)26-51-31/h1-3,6-10,29-31H,4-5,11-14,16-27H2/b10-3+/t29-,30-,31-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 723.32 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).