[4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

C62H72F2N10O5 — CID 176552457

About [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

[4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 176552457) has the molecular formula C62H72F2N10O5 and a molecular weight of 1075.32 g/mol. Its IUPAC name is [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 176552457
• Molecular Formula: C62H72F2N10O5
• Molecular Weight: 1075.32 g/mol
• Exact Mass: 1074.57
• IUPAC Name: [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCN([C@H]6C[C@@H](COc7nc(N8CC9CC%10CCC%10CC(C8)N9)c8cnc(-c9cccc%10cccc(F)c9%10)c(F)c8n7)N(C)C6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C62H72F2N10O5/c1-36(2)49-26-50(54(76)27-53(49)75)61(78)74-30-42-11-10-37(22-43(42)31-74)29-70-16-14-39(15-17-70)60(77)72-20-18-71(19-21-72)46-25-47(69(3)34-46)35-79-62-67-58-51(59(68-62)73-32-44-23-40-12-13-41(40)24-45(33-73)66-44)28-65-57(56(58)64)48-8-4-6-38-7-5-9-52(63)55(38)48/h4-11,22,26-28,36,39-41,44-47,66,75-76H,12-21,23-25,29-35H2,1-3H3/t40?,41?,44?,45?,46-,47-/m0/s1
• InChIKey: LNLJJOZIRNIQOS-HRZRSQAXSA-N
• XLogP: 8.29
• TPSA: 153.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.32
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 176552457) is [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCN([C@H]6C[C@@H](COc7nc(N8CC9CC%10CCC%10CC(C8)N9)c8cnc(-c9cccc%10cccc(F)c9%10)c(F)c8n7)N(C)C6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is LNLJJOZIRNIQOS-HRZRSQAXSA-N. The full InChI is InChI=1S/C62H72F2N10O5/c1-36(2)49-26-50(54(76)27-53(49)75)61(78)74-30-42-11-10-37(22-43(42)31-74)29-70-16-14-39(15-17-70)60(77)72-20-18-71(19-21-72)46-25-47(69(3)34-46)35-79-62-67-58-51(59(68-62)73-32-44-23-40-12-13-41(40)24-45(33-73)66-44)28-65-57(56(58)64)48-8-4-6-38-7-5-9-52(63)55(38)48/h4-11,22,26-28,36,39-41,44-47,66,75-76H,12-21,23-25,29-35H2,1-3H3/t40?,41?,44?,45?,46-,47-/m0/s1.

What are the key properties of [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

[4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 1075.32 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,5S)-5-[[4-(10,12-diazatricyclo[6.3.1.03,6]dodecan-10-yl)-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 176552457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).