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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C37H40ClN9O3 — CID 169128065

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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169128065) has the molecular formula C37H40ClN9O3 and a molecular weight of 694.24 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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169128065
• Molecular Formula: C37H40ClN9O3
• Molecular Weight: 694.24 g/mol
• Exact Mass: 693.29
• 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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1noc(/C=C/C(=O)N2CCN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C37H40ClN9O3/c1-25-40-32(50-43-25)10-11-33(48)47-21-20-45(22-27(47)12-16-39)35-28-13-19-44(31-9-3-7-26-6-2-8-29(38)34(26)31)23-30(28)41-36(42-35)49-24-37-14-4-17-46(37)18-5-15-37/h2-3,6-11,27H,4-5,12-15,17-24H2,1H3/b11-10+/t27-/m0/s1
• InChIKey: PZJLQLSPLJEDDW-GHUXWVSLSA-N
• XLogP: 5.19
• TPSA: 127.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.24
LogP ≤ 5	5.19
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 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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 169128065) 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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1noc(/C=C/C(=O)N2CCN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]2CC#N)n1.

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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is PZJLQLSPLJEDDW-GHUXWVSLSA-N. The full InChI is InChI=1S/C37H40ClN9O3/c1-25-40-32(50-43-25)10-11-33(48)47-21-20-45(22-27(47)12-16-39)35-28-13-19-44(31-9-3-7-26-6-2-8-29(38)34(26)31)23-30(28)41-36(42-35)49-24-37-14-4-17-46(37)18-5-15-37/h2-3,6-11,27H,4-5,12-15,17-24H2,1H3/b11-10+/t27-/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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 694.24 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169128065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).