1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

C57H68F2N10O6 — CID 171485106

About 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485106) has the molecular formula C57H68F2N10O6 and a molecular weight of 1027.23 g/mol. Its IUPAC name is 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485106
• Molecular Formula: C57H68F2N10O6
• Molecular Weight: 1027.23 g/mol
• Exact Mass: 1026.53
• IUPAC Name: 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(OC)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H68F2N10O6/c1-3-41-44(58)8-4-36-26-40(70)28-42(48(36)41)50-49(59)51-43(29-60-50)52(68-31-38-6-7-39(32-68)61-38)64-54(63-51)75-34-57(15-16-57)33-66-24-22-65(23-25-66)30-35-10-13-56(14-11-35)17-20-67(21-18-56)53(72)37-5-9-46(74-2)45(27-37)69-19-12-47(71)62-55(69)73/h4-5,8-9,26-29,35,38-39,61,70H,3,6-7,10-25,30-34H2,1-2H3,(H,62,71,73)
• InChIKey: UZENGALMXHRSMJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 168.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.23
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione (CID 171485106) is 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCN(CC7CCC8(CC7)CCN(C(=O)c7ccc(OC)c(N9CCC(=O)NC9=O)c7)CC8)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is UZENGALMXHRSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68F2N10O6/c1-3-41-44(58)8-4-36-26-40(70)28-42(48(36)41)50-49(59)51-43(29-60-50)52(68-31-38-6-7-39(32-68)61-38)64-54(63-51)75-34-57(15-16-57)33-66-24-22-65(23-25-66)30-35-10-13-56(14-11-35)17-20-67(21-18-56)53(72)37-5-9-46(74-2)45(27-37)69-19-12-47(71)62-55(69)73/h4-5,8-9,26-29,35,38-39,61,70H,3,6-7,10-25,30-34H2,1-2H3,(H,62,71,73).

What are the key properties of 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 1027.23 g/mol, XLogP of 7.68, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methoxyphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).