1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea

C74H124Cl2N12O13 — CID 171766072

About 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea

1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea (PubChem CID 171766072) has the molecular formula C74H124Cl2N12O13 and a molecular weight of 1460.78 g/mol. Its IUPAC name is 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea
• PubChem CID: 171766072
• Molecular Formula: C74H124Cl2N12O13
• Molecular Weight: 1460.78 g/mol
• Exact Mass: 1458.88
• IUPAC Name: 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea
• SMILES: CN(C/C=C/C(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3CN(C4CCCC5CCCC(Cl)C54)CCC32)C[C@@H]1CC#N)CCOCCOCCOCCOCCOCCOCCOCCCCCC1CC(Cl)CC(NC(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1
• InChI: InChI=1S/C74H124Cl2N12O13/c1-83(24-9-16-68(90)87-28-27-86(50-59(87)21-23-77)70-62-22-26-85(65-15-7-12-55-11-6-14-63(76)69(55)65)51-64(62)80-74(82-70)101-52-60-13-8-25-84(60)2)29-31-95-33-35-97-37-39-99-41-43-100-42-40-98-38-36-96-34-32-94-30-5-3-4-10-53-45-57(75)47-58(46-53)79-73(93)78-48-54-17-18-61-56(44-54)49-88(72(61)92)66-19-20-67(89)81-71(66)91/h9,16,53-66,69-70,74,80,82H,3-8,10-15,17-22,24-52H2,1-2H3,(H2,78,79,93)(H,81,89,91)/b16-9+/t53?,54?,55?,56?,57?,58?,59-,60-,61?,62?,63?,64?,65?,66?,69?,70?,74?/m0/s1
• InChIKey: UJEOQNGIFSUUKV-DHORLKPTSA-N
• XLogP: 5.51
• TPSA: 262.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.78
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea (CID 171766072) is 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea is CN(C/C=C/C(=O)N1CCN(C2NC(OC[C@@H]3CCCN3C)NC3CN(C4CCCC5CCCC(Cl)C54)CCC32)C[C@@H]1CC#N)CCOCCOCCOCCOCCOCCOCCOCCCCCC1CC(Cl)CC(NC(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1.

What is the InChIKey of 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea?

The InChIKey is UJEOQNGIFSUUKV-DHORLKPTSA-N. The full InChI is InChI=1S/C74H124Cl2N12O13/c1-83(24-9-16-68(90)87-28-27-86(50-59(87)21-23-77)70-62-22-26-85(65-15-7-12-55-11-6-14-63(76)69(55)65)51-64(62)80-74(82-70)101-52-60-13-8-25-84(60)2)29-31-95-33-35-97-37-39-99-41-43-100-42-40-98-38-36-96-34-32-94-30-5-3-4-10-53-45-57(75)47-58(46-53)79-73(93)78-48-54-17-18-61-56(44-54)49-88(72(61)92)66-19-20-67(89)81-71(66)91/h9,16,53-66,69-70,74,80,82H,3-8,10-15,17-22,24-52H2,1-2H3,(H2,78,79,93)(H,81,89,91)/b16-9+/t53?,54?,55?,56?,57?,58?,59-,60-,61?,62?,63?,64?,65?,66?,69?,70?,74?/m0/s1.

What are the key properties of 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea?

1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea has a molecular weight of 1460.78 g/mol, XLogP of 5.51, 40 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[5-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(2S)-4-[7-(8-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3,4,4a,5,6,8,8a-octahydro-1H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentyl]cyclohexyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 171766072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).