2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C49H56N10O7 — CID 166813883

About 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166813883) has the molecular formula C49H56N10O7 and a molecular weight of 897.05 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 166813883
• Molecular Formula: C49H56N10O7
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.43
• IUPAC Name: 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C49H56N10O7/c1-3-44(61)58-22-21-57(28-34(58)16-18-50)46-38-17-20-56(41-13-7-9-32-8-4-5-11-37(32)41)30-40(38)52-49(54-46)66-31-35-26-36(29-55(35)2)65-25-24-64-23-19-51-39-12-6-10-33-27-59(48(63)45(33)39)42-14-15-43(60)53-47(42)62/h3-13,34-36,42,51H,1,14-17,19-31H2,2H3,(H,53,60,62)/t34-,35-,36+,42?/m0/s1
• InChIKey: HNRQRLSSWQWIQU-PQPUOENWSA-N
• XLogP: 3.67
• TPSA: 185.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166813883) is 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is HNRQRLSSWQWIQU-PQPUOENWSA-N. The full InChI is InChI=1S/C49H56N10O7/c1-3-44(61)58-22-21-57(28-34(58)16-18-50)46-38-17-20-56(41-13-7-9-32-8-4-5-11-37(32)41)30-40(38)52-49(54-46)66-31-35-26-36(29-55(35)2)65-25-24-64-23-19-51-39-12-6-10-33-27-59(48(63)45(33)39)42-14-15-43(60)53-47(42)62/h3-13,34-36,42,51H,1,14-17,19-31H2,2H3,(H,53,60,62)/t34-,35-,36+,42?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 897.05 g/mol, XLogP of 3.67, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166813883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).