4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide

C103H113F2N15O14S — CID 155455352

About 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide

4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 155455352) has the molecular formula C103H113F2N15O14S and a molecular weight of 1855.19 g/mol. Its IUPAC name is 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide
• PubChem CID: 155455352
• Molecular Formula: C103H113F2N15O14S
• Molecular Weight: 1855.19 g/mol
• Exact Mass: 1853.83
• IUPAC Name: 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide
• SMILES: CCC1C(COc2ncc(C#CC3CCC(CN(C)C4CCC5(CC4)CC(Nc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)c3cc4c(cc23)CC(c2nc(-c3ncc(C5NC(=O)C(F)[C@H]5CC)s3)c3cc(OC)c(C(N)=O)cc3c2C#CC2CCC(CN(C)C3CCC5(CC3)CC(Nc3cccc6c3C(=O)N(C3CCC(=O)NC3=O)C6=O)C5)CC2)NC4=O)NC(=O)[C@H]1F
• InChI: InChI=1S/C103H113F2N15O14S/c1-6-62-76(112-94(127)85(62)104)51-134-96-71-38-57-39-75(111-91(124)68(57)40-67(71)56(47-107-96)24-22-52-14-18-54(19-15-52)49-117(3)60-30-34-102(35-31-60)43-58(44-102)109-73-12-8-10-65-83(73)100(131)119(98(65)129)77-26-28-81(121)113-92(77)125)87-64(69-41-72(90(106)123)79(133-5)42-70(69)89(115-87)97-108-48-80(135-97)88-63(7-2)86(105)95(128)116-88)25-23-53-16-20-55(21-17-53)50-118(4)61-32-36-103(37-33-61)45-59(46-103)110-74-13-9-11-66-84(74)101(132)120(99(66)130)78-27-29-82(122)114-93(78)126/h8-13,38,40-42,47-48,52-55,58-63,75-78,85-86,88,109-110H,6-7,14-21,26-37,39,43-46,49-51H2,1-5H3,(H2,106,123)(H,111,124)(H,112,127)(H,116,128)(H,113,121,125)(H,114,122,126)/t52?,53?,54?,55?,58?,59?,60?,61?,62?,63-,75?,76?,77?,78?,85+,86?,88?,102?,103?/m1/s1
• InChIKey: LYXBMCRLULWBTH-FXXKVWDISA-N
• XLogP: 12.21
• TPSA: 385.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1855.19
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide?

The IUPAC name of 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide (CID 155455352) is 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide.

What is the SMILES notation for 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide?

The canonical SMILES for 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide is CCC1C(COc2ncc(C#CC3CCC(CN(C)C4CCC5(CC4)CC(Nc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)c3cc4c(cc23)CC(c2nc(-c3ncc(C5NC(=O)C(F)[C@H]5CC)s3)c3cc(OC)c(C(N)=O)cc3c2C#CC2CCC(CN(C)C3CCC5(CC3)CC(Nc3cccc6c3C(=O)N(C3CCC(=O)NC3=O)C6=O)C5)CC2)NC4=O)NC(=O)[C@H]1F.

What is the InChIKey of 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide?

The InChIKey is LYXBMCRLULWBTH-FXXKVWDISA-N. The full InChI is InChI=1S/C103H113F2N15O14S/c1-6-62-76(112-94(127)85(62)104)51-134-96-71-38-57-39-75(111-91(124)68(57)40-67(71)56(47-107-96)24-22-52-14-18-54(19-15-52)49-117(3)60-30-34-102(35-31-60)43-58(44-102)109-73-12-8-10-65-83(73)100(131)119(98(65)129)77-26-28-81(121)113-92(77)125)87-64(69-41-72(90(106)123)79(133-5)42-70(69)89(115-87)97-108-48-80(135-97)88-63(7-2)86(105)95(128)116-88)25-23-53-16-20-55(21-17-53)50-118(4)61-32-36-103(37-33-61)45-59(46-103)110-74-13-9-11-66-84(74)101(132)120(99(66)130)78-27-29-82(122)114-93(78)126/h8-13,38,40-42,47-48,52-55,58-63,75-78,85-86,88,109-110H,6-7,14-21,26-37,39,43-46,49-51H2,1-5H3,(H2,106,123)(H,111,124)(H,112,127)(H,116,128)(H,113,121,125)(H,114,122,126)/t52?,53?,54?,55?,58?,59?,60?,61?,62?,63-,75?,76?,77?,78?,85+,86?,88?,102?,103?/m1/s1.

What are the key properties of 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide?

4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 1855.19 g/mol, XLogP of 12.21, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-3-[9-[2-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]spiro[3.5]nonan-7-yl]-methylamino]methyl]cyclohexyl]ethynyl]-6-[[(4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-1-oxo-3,4-dihydro-2H-pyrido[3,4-g]isoquinolin-3-yl]-1-[5-[(3S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]-1,3-thiazol-2-yl]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 155455352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).