2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide

C36H40F3N7O4 — CID 175991562

About 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide

2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide (PubChem CID 175991562) has the molecular formula C36H40F3N7O4 and a molecular weight of 691.76 g/mol. Its IUPAC name is 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide.

Molecular Properties

• Compound Name: 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide
• PubChem CID: 175991562
• Molecular Formula: C36H40F3N7O4
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.31
• IUPAC Name: 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide
• SMILES: C=Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC(C/C(N)=N/O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H40F3N7O4/c1-3-25-28(38)8-7-22-13-24(50-20-48-2)14-26(30(22)25)32-31(39)33-27(16-41-32)34(45-10-4-6-21(17-45)12-29(40)44-47)43-35(42-33)49-19-36-9-5-11-46(36)18-23(37)15-36/h3,7-8,13-14,16,21,23,47H,1,4-6,9-12,15,17-20H2,2H3,(H2,40,44)/t21?,23-,36+/m1/s1
• InChIKey: XIBFAQIFHHRDAX-KXQJKLPKSA-N
• XLogP: 6.06
• TPSA: 131.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide?

The IUPAC name of 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide (CID 175991562) is 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide.

What is the SMILES notation for 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide?

The canonical SMILES for 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide is C=Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCCC(C/C(N)=N/O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide?

The InChIKey is XIBFAQIFHHRDAX-KXQJKLPKSA-N. The full InChI is InChI=1S/C36H40F3N7O4/c1-3-25-28(38)8-7-22-13-24(50-20-48-2)14-26(30(22)25)32-31(39)33-27(16-41-32)34(45-10-4-6-21(17-45)12-29(40)44-47)43-35(42-33)49-19-36-9-5-11-46(36)18-23(37)15-36/h3,7-8,13-14,16,21,23,47H,1,4-6,9-12,15,17-20H2,2H3,(H2,40,44)/t21?,23-,36+/m1/s1.

What are the key properties of 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide?

2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide has a molecular weight of 691.76 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-[8-ethenyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 175991562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).