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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one

C37H39ClF3N9O3 — CID 169127879

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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one (PubChem CID 169127879) has the molecular formula C37H39ClF3N9O3 and a molecular weight of 750.23 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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one
• PubChem CID: 169127879
• Molecular Formula: C37H39ClF3N9O3
• Molecular Weight: 750.23 g/mol
• Exact Mass: 749.28
• 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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one
• SMILES: CC#N.O=C(/C=C/c1nc(C(F)(F)F)no1)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C35H36ClF3N8O3.C2H3N/c36-25-7-1-5-23-6-2-8-27(30(23)25)46-16-11-24-26(21-46)40-33(49-22-34-12-3-14-47(34)15-4-13-34)42-31(24)45-19-17-44(18-20-45)29(48)10-9-28-41-32(43-50-28)35(37,38)39;1-2-3/h1-2,5-10H,3-4,11-22H2;1H3/b10-9+
• InChIKey: HQWNXUXSEWTSBG-RRABGKBLSA-N
• XLogP: 6.15
• TPSA: 127.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.23
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one (CID 169127879) 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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one is CC#N.O=C(/C=C/c1nc(C(F)(F)F)no1)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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one?

The InChIKey is HQWNXUXSEWTSBG-RRABGKBLSA-N. The full InChI is InChI=1S/C35H36ClF3N8O3.C2H3N/c36-25-7-1-5-23-6-2-8-27(30(23)25)46-16-11-24-26(21-46)40-33(49-22-34-12-3-14-47(34)15-4-13-34)42-31(24)45-19-17-44(18-20-45)29(48)10-9-28-41-32(43-50-28)35(37,38)39;1-2-3/h1-2,5-10H,3-4,11-22H2;1H3/b10-9+;.

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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one has a molecular weight of 750.23 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 11 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]-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169127879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).