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

C39H44ClN9O4 — CID 169127670

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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127670) has the molecular formula C39H44ClN9O4 and a molecular weight of 738.29 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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127670
• Molecular Formula: C39H44ClN9O4
• Molecular Weight: 738.29 g/mol
• Exact Mass: 737.32
• 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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CC(C)(O)c1noc(/C=C/C(=O)N2CCN(c3nc(OCC45CCCN4CCC5)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C39H44ClN9O4/c1-38(2,51)36-43-32(53-45-36)11-12-33(50)49-22-21-47(23-27(49)13-17-41)35-28-14-20-46(31-10-4-8-26-7-3-9-29(40)34(26)31)24-30(28)42-37(44-35)52-25-39-15-5-18-48(39)19-6-16-39/h3-4,7-12,27,51H,5-6,13-16,18-25H2,1-2H3/b12-11+/t27-/m0/s1
• InChIKey: LPJXNTXKGYGYRB-RTHIIRHPSA-N
• XLogP: 5.11
• TPSA: 147.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.29
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127670) 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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile is CC(C)(O)c1noc(/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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is LPJXNTXKGYGYRB-RTHIIRHPSA-N. The full InChI is InChI=1S/C39H44ClN9O4/c1-38(2,51)36-43-32(53-45-36)11-12-33(50)49-22-21-47(23-27(49)13-17-41)35-28-14-20-46(31-10-4-8-26-7-3-9-29(40)34(26)31)24-30(28)42-37(44-35)52-25-39-15-5-18-48(39)19-6-16-39/h3-4,7-12,27,51H,5-6,13-16,18-25H2,1-2H3/b12-11+/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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 738.29 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).