2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-4-yl]-1-[(E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C37H35ClF2N9O3+ — CID 177120564

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-4-yl]-1-[(E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 177120564) has the molecular formula C37H35ClF2N9O3+ and a molecular weight of 727.20 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-4-yl]-1-[(E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 177120564
• Molecular Formula: C37H35ClF2N9O3+
• Molecular Weight: 727.20 g/mol
• Exact Mass: 726.25
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)[n+](-c5cccc6cccc(Cl)c56)ccc34)C[C@@H]2CC#N)n1
• InChI: InChI=1S/C37H35ClF2N9O3/c1-23-42-30(52-45-23)9-10-31(50)48-18-17-46(21-26(48)11-14-41)35-27-12-16-49(29-8-3-6-24-5-2-7-28(38)32(24)29)34(40)33(27)43-36(44-35)51-22-37-13-4-15-47(37)20-25(39)19-37/h2-3,5-10,12,16,25-26H,4,11,13,15,17-22H2,1H3/q+1/b10-9+/t25-,26+,37+/m1/s1
• InChIKey: DOVYHOAHPNWWAP-DWRIDRHASA-N
• XLogP: 5.14
• TPSA: 128.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.20
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-4-yl]-1-[(E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 177120564) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)[n+](-c5cccc6cccc(Cl)c56)ccc34)C[C@@H]2CC#N)n1.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-4-yl]-1-[(E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is DOVYHOAHPNWWAP-DWRIDRHASA-N. The full InChI is InChI=1S/C37H35ClF2N9O3/c1-23-42-30(52-45-23)9-10-31(50)48-18-17-46(21-26(48)11-14-41)35-27-12-16-49(29-8-3-6-24-5-2-7-28(38)32(24)29)34(40)33(27)43-36(44-35)51-22-37-13-4-15-47(37)20-25(39)19-37/h2-3,5-10,12,16,25-26H,4,11,13,15,17-22H2,1H3/q+1/b10-9+/t25-,26+,37+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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 727.20 g/mol, XLogP of 5.14, 8 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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[3,4-d]pyrimidin-7-ium-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 177120564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).