acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one

C40H51ClN8O2 — CID 169127668

About acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one

acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 169127668) has the molecular formula C40H51ClN8O2 and a molecular weight of 711.36 g/mol. Its IUPAC name is acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one
• PubChem CID: 169127668
• Molecular Formula: C40H51ClN8O2
• Molecular Weight: 711.36 g/mol
• Exact Mass: 710.38
• IUPAC Name: acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one
• SMILES: CC#N.O=C(/C=C/CN1CCCCC1)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C38H48ClN7O2.C2H3N/c39-31-11-4-9-29-10-5-12-33(35(29)31)45-22-14-30-32(27-45)40-37(48-28-38-15-7-20-46(38)21-8-16-38)41-36(30)44-25-23-43(24-26-44)34(47)13-6-19-42-17-2-1-3-18-42;1-2-3/h4-6,9-13H,1-3,7-8,14-28H2;1H3/b13-6+
• InChIKey: VQIQIJBTZFEADS-AWFSDRIXSA-N
• XLogP: 6.07
• TPSA: 92.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.36
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

The IUPAC name of acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 169127668) is acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one.

What is the SMILES notation for acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

The canonical SMILES for acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one is CC#N.O=C(/C=C/CN1CCCCC1)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

The InChIKey is VQIQIJBTZFEADS-AWFSDRIXSA-N. The full InChI is InChI=1S/C38H48ClN7O2.C2H3N/c39-31-11-4-9-29-10-5-12-33(35(29)31)45-22-14-30-32(27-45)40-37(48-28-38-15-7-20-46(38)21-8-16-38)41-36(30)44-25-23-43(24-26-44)34(47)13-6-19-42-17-2-1-3-18-42;1-2-3/h4-6,9-13H,1-3,7-8,14-28H2;1H3/b13-6+;.

What are the key properties of acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 711.36 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(E)-1-[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]piperazin-1-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 169127668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).