2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C52H56Br2ClIN8O6 — CID 174220033

About 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 174220033) has the molecular formula C52H56Br2ClIN8O6 and a molecular weight of 1211.23 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 174220033
• Molecular Formula: C52H56Br2ClIN8O6
• Molecular Weight: 1211.23 g/mol
• Exact Mass: 1208.14
• IUPAC Name: 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: N#CCC1CN(c2nc(OCC3CCCN3CCCOCCOCCOCCOc3c(Br)cc(C=C4C(=O)Nc5ccc(I)cc54)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1
• InChI: InChI=1S/C52H56Br2ClIN8O6/c53-42-28-34(27-41-40-30-36(56)10-11-45(40)59-51(41)65)29-43(54)49(42)69-26-25-68-24-23-67-22-21-66-20-4-17-62-16-3-7-38(62)33-70-52-60-46-32-63(47-9-2-6-35-5-1-8-44(55)48(35)47)18-13-39(46)50(61-52)64-19-15-58-37(31-64)12-14-57/h1-2,5-6,8-11,27-30,37-38,58H,3-4,7,12-13,15-26,31-33H2,(H,59,65)
• InChIKey: IBLWUCPBXJIOAN-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 146.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.23
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 174220033) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is N#CCC1CN(c2nc(OCC3CCCN3CCCOCCOCCOCCOc3c(Br)cc(C=C4C(=O)Nc5ccc(I)cc54)cc3Br)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1.

What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is IBLWUCPBXJIOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56Br2ClIN8O6/c53-42-28-34(27-41-40-30-36(56)10-11-45(40)59-51(41)65)29-43(54)49(42)69-26-25-68-24-23-67-22-21-66-20-4-17-62-16-3-7-38(62)33-70-52-60-46-32-63(47-9-2-6-35-5-1-8-44(55)48(35)47)18-13-39(46)50(61-52)64-19-15-58-37(31-64)12-14-57/h1-2,5-6,8-11,27-30,37-38,58H,3-4,7,12-13,15-26,31-33H2,(H,59,65).

What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 1211.23 g/mol, XLogP of 9.52, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-[2-[2-[2-[2,6-dibromo-4-[(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]ethoxy]ethoxy]ethoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 174220033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).