(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

C52H62N10O10 — CID 163421304

About (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 163421304) has the molecular formula C52H62N10O10 and a molecular weight of 987.13 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 163421304
• Molecular Formula: C52H62N10O10
• Molecular Weight: 987.13 g/mol
• Exact Mass: 986.47
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CN1C[C@H](OCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H]1COc1nc2c(c(N3CCN(C(N)=O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
• InChI: InChI=1S/C52H62N10O10/c1-58-31-38(71-28-27-70-26-25-69-24-23-68-22-6-10-35-9-4-12-41-46(35)50(66)62(49(41)65)44-14-15-45(63)56-48(44)64)29-37(58)33-72-52-55-42-32-59(43-13-5-8-34-7-2-3-11-39(34)43)19-17-40(42)47(57-52)60-20-21-61(51(54)67)36(30-60)16-18-53/h2-5,7-9,11-13,36-38,44H,6,10,14-17,19-33H2,1H3,(H2,54,67)(H,56,63,64)/t36-,37-,38+,44?/m0/s1
• InChIKey: AIRBNUDIZHWGSD-YXGDOFSSSA-N
• XLogP: 3.23
• TPSA: 235.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.13
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 163421304) is (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is CN1C[C@H](OCCOCCOCCOCCCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C[C@H]1COc1nc2c(c(N3CCN(C(N)=O)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is AIRBNUDIZHWGSD-YXGDOFSSSA-N. The full InChI is InChI=1S/C52H62N10O10/c1-58-31-38(71-28-27-70-26-25-69-24-23-68-22-6-10-35-9-4-12-41-46(35)50(66)62(49(41)65)44-14-15-45(63)56-48(44)64)29-37(58)33-72-52-55-42-32-59(43-13-5-8-34-7-2-3-11-39(34)43)19-17-40(42)47(57-52)60-20-21-61(51(54)67)36(30-60)16-18-53/h2-5,7-9,11-13,36-38,44H,6,10,14-17,19-33H2,1H3,(H2,54,67)(H,56,63,64)/t36-,37-,38+,44?/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide?

(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 987.13 g/mol, XLogP of 3.23, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 163421304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).