3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

C57H68F2N10O5 — CID 171786504

About 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 171786504) has the molecular formula C57H68F2N10O5 and a molecular weight of 1011.23 g/mol. Its IUPAC name is 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
• PubChem CID: 171786504
• Molecular Formula: C57H68F2N10O5
• Molecular Weight: 1011.23 g/mol
• Exact Mass: 1010.53
• IUPAC Name: 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
• SMILES: [H]/N=C(/c1ccc(C2CCN(C(=O)C3CC(N4CCN(CC5(COc6nc(N7CCC[C@H](C)C7)c7cnc(-c8cc(O)cc9ccc(F)c(CC)c89)c(F)c7n6)CC5)CC4)C3)CC2)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C57H68F2N10O5/c1-4-40-45(58)11-8-36-26-39(70)28-43(48(36)40)51-49(59)52-44(29-62-51)53(69-17-5-6-33(2)30-69)65-56(64-52)74-32-57(15-16-57)31-66-20-22-67(23-21-66)38-24-37(25-38)55(73)68-18-13-34(14-19-68)35-7-9-41(46(27-35)61-3)50(60)42-10-12-47(71)63-54(42)72/h7-9,11,26-29,33-34,37-38,42,60-61,70H,4-6,10,12-25,30-32H2,1-3H3,(H,63,71,72)/b60-50-/t33-,37?,38?,42?/m0/s1
• InChIKey: WEIZCTDZCIKMOJ-JIKCXYMVSA-N
• XLogP: 8.05
• TPSA: 180.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.23
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (CID 171786504) is 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1ccc(C2CCN(C(=O)C3CC(N4CCN(CC5(COc6nc(N7CCC[C@H](C)C7)c7cnc(-c8cc(O)cc9ccc(F)c(CC)c89)c(F)c7n6)CC5)CC4)C3)CC2)cc1NC)C1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The InChIKey is WEIZCTDZCIKMOJ-JIKCXYMVSA-N. The full InChI is InChI=1S/C57H68F2N10O5/c1-4-40-45(58)11-8-36-26-39(70)28-43(48(36)40)51-49(59)52-44(29-62-51)53(69-17-5-6-33(2)30-69)65-56(64-52)74-32-57(15-16-57)31-66-20-22-67(23-21-66)38-24-37(25-38)55(73)68-18-13-34(14-19-68)35-7-9-41(46(27-35)61-3)50(60)42-10-12-47(71)63-54(42)72/h7-9,11,26-29,33-34,37-38,42,60-61,70H,4-6,10,12-25,30-32H2,1-3H3,(H,63,71,72)/b60-50-/t33-,37?,38?,42?/m0/s1.

What are the key properties of 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 1011.23 g/mol, XLogP of 8.05, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[3-[4-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]cyclobutanecarbonyl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 171786504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).