2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid

C34H41FN8O3 — CID 170613204

About 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid

2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid (PubChem CID 170613204) has the molecular formula C34H41FN8O3 and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid
• PubChem CID: 170613204
• Molecular Formula: C34H41FN8O3
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.33
• IUPAC Name: 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid
• SMILES: O=C(O)C1CCC2(CC1)CC(N1CCC(c3cnc(N4CCN5c6cc(-c7cccc(F)c7O)nnc6NCC5C4)nc3)CC1)C2
• InChI: InChI=1S/C34H41FN8O3/c35-27-3-1-2-26(30(27)44)28-14-29-31(40-39-28)36-19-25-20-42(12-13-43(25)29)33-37-17-23(18-38-33)21-6-10-41(11-7-21)24-15-34(16-24)8-4-22(5-9-34)32(45)46/h1-3,14,17-18,21-22,24-25,44H,4-13,15-16,19-20H2,(H,36,40)(H,45,46)
• InChIKey: HMGMEGVHIZCWJJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid?

The IUPAC name of 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid (CID 170613204) is 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid?

The canonical SMILES for 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid is O=C(O)C1CCC2(CC1)CC(N1CCC(c3cnc(N4CCN5c6cc(-c7cccc(F)c7O)nnc6NCC5C4)nc3)CC1)C2.

What is the InChIKey of 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid?

The InChIKey is HMGMEGVHIZCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O3/c35-27-3-1-2-26(30(27)44)28-14-29-31(40-39-28)36-19-25-20-42(12-13-43(25)29)33-37-17-23(18-38-33)21-6-10-41(11-7-21)24-15-34(16-24)8-4-22(5-9-34)32(45)46/h1-3,14,17-18,21-22,24-25,44H,4-13,15-16,19-20H2,(H,36,40)(H,45,46).

What are the key properties of 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid?

2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid has a molecular weight of 628.75 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 170613204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).