1-[5-[9-[[4-[[1-[[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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

C58H71FN10O6 — CID 171484807

About 1-[5-[9-[[4-[[1-[[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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 171484807) has the molecular formula C58H71FN10O6 and a molecular weight of 1023.27 g/mol. Its IUPAC name is 1-[5-[9-[[4-[[1-[[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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: 171484807
• Molecular Formula: C58H71FN10O6
• Molecular Weight: 1023.27 g/mol
• Exact Mass: 1022.55
• IUPAC Name: 1-[5-[9-[[4-[[1-[[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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: CCc1cccc2cc(O)cc(-c3ncc4c(N5CCC6CCC(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/C58H71FN10O6/c1-3-38-5-4-6-39-29-43(70)31-44(49(38)39)51-50(59)52-45(32-60-51)53(68-21-13-41-8-9-42(34-68)61-41)64-55(63-52)75-36-58(17-18-58)35-66-27-25-65(26-28-66)33-37-11-15-57(16-12-37)19-23-67(24-20-57)54(72)40-7-10-47(74-2)46(30-40)69-22-14-48(71)62-56(69)73/h4-7,10,29-32,37,41-42,61,70H,3,8-9,11-28,33-36H2,1-2H3,(H,62,71,73)
• InChIKey: BJPDHADMZZRYHN-UHFFFAOYSA-N
• XLogP: 7.93
• 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	1023.27
LogP ≤ 5	7.93
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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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 171484807) is 1-[5-[9-[[4-[[1-[[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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 CCc1cccc2cc(O)cc(-c3ncc4c(N5CCC6CCC(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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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 BJPDHADMZZRYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H71FN10O6/c1-3-38-5-4-6-39-29-43(70)31-44(49(38)39)51-50(59)52-45(32-60-51)53(68-21-13-41-8-9-42(34-68)61-41)64-55(63-52)75-36-58(17-18-58)35-66-27-25-65(26-28-66)33-37-11-15-57(16-12-37)19-23-67(24-20-57)54(72)40-7-10-47(74-2)46(30-40)69-22-14-48(71)62-56(69)73/h4-7,10,29-32,37,41-42,61,70H,3,8-9,11-28,33-36H2,1-2H3,(H,62,71,73).

What are the key properties of 1-[5-[9-[[4-[[1-[[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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 1023.27 g/mol, XLogP of 7.93, 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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethyl-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 171484807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).