4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C37H43F2N5O2 — CID 164534952

About 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 164534952) has the molecular formula C37H43F2N5O2 and a molecular weight of 627.78 g/mol. Its IUPAC name is 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 164534952
• Molecular Formula: C37H43F2N5O2
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.34
• IUPAC Name: 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: C=CCC1CN2CCC[C@@]2(COc2nc(N3CCCCCCC3)c3cnc(-c4cc(O)cc5ccc(F)c(CC)c45)c(F)c3n2)C1
• InChI: InChI=1S/C37H43F2N5O2/c1-3-11-24-20-37(14-10-17-44(37)22-24)23-46-36-41-34-29(35(42-36)43-15-8-6-5-7-9-16-43)21-40-33(32(34)39)28-19-26(45)18-25-12-13-30(38)27(4-2)31(25)28/h3,12-13,18-19,21,24,45H,1,4-11,14-17,20,22-23H2,2H3/t24?,37-/m0/s1
• InChIKey: SKEAINSCYGPPSU-UUTVQGNVSA-N
• XLogP: 7.97
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 164534952) is 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is C=CCC1CN2CCC[C@@]2(COc2nc(N3CCCCCCC3)c3cnc(-c4cc(O)cc5ccc(F)c(CC)c45)c(F)c3n2)C1.

What is the InChIKey of 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is SKEAINSCYGPPSU-UUTVQGNVSA-N. The full InChI is InChI=1S/C37H43F2N5O2/c1-3-11-24-20-37(14-10-17-44(37)22-24)23-46-36-41-34-29(35(42-36)43-15-8-6-5-7-9-16-43)21-40-33(32(34)39)28-19-26(45)18-25-12-13-30(38)27(4-2)31(25)28/h3,12-13,18-19,21,24,45H,1,4-11,14-17,20,22-23H2,2H3/t24?,37-/m0/s1.

What are the key properties of 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 627.78 g/mol, XLogP of 7.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azocan-1-yl)-8-fluoro-2-[[(8S)-2-prop-2-enyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 164534952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).