N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

C52H65N9O9 — CID 175856424

About N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 175856424) has the molecular formula C52H65N9O9 and a molecular weight of 960.15 g/mol. Its IUPAC name is N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 175856424
• Molecular Formula: C52H65N9O9
• Molecular Weight: 960.15 g/mol
• Exact Mass: 959.49
• IUPAC Name: N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: COc1cc(OC2CC(N(CCN3CCOCC3)CC3CCN(c4cnc(C(=O)NC5C(C)(C)C(Oc6cc(C)c(C#N)c(C)c6)C5(C)C)cn4)CC3)C2)cc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C52H65N9O9/c1-30-20-34(21-31(2)38(30)26-53)70-50-51(3,4)49(52(50,5)6)57-45(63)39-27-55-42(28-54-39)59-12-10-32(11-13-59)29-60(15-14-58-16-18-68-19-17-58)33-22-35(23-33)69-36-24-37-44(41(25-36)67-7)48(66)61(47(37)65)40-8-9-43(62)56-46(40)64/h20-21,24-25,27-28,32-33,35,40,49-50H,8-19,22-23,29H2,1-7H3,(H,57,63)(H,56,62,64)/t33?,35?,40-,49?,50?/m1/s1
• InChIKey: XXRYHRHMRHAJFX-YIFVWUQLSA-N
• XLogP: 4.45
• TPSA: 208.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.15
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 175856424) is N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is COc1cc(OC2CC(N(CCN3CCOCC3)CC3CCN(c4cnc(C(=O)NC5C(C)(C)C(Oc6cc(C)c(C#N)c(C)c6)C5(C)C)cn4)CC3)C2)cc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O.

What is the InChIKey of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is XXRYHRHMRHAJFX-YIFVWUQLSA-N. The full InChI is InChI=1S/C52H65N9O9/c1-30-20-34(21-31(2)38(30)26-53)70-50-51(3,4)49(52(50,5)6)57-45(63)39-27-55-42(28-54-39)59-12-10-32(11-13-59)29-60(15-14-58-16-18-68-19-17-58)33-22-35(23-33)69-36-24-37-44(41(25-36)67-7)48(66)61(47(37)65)40-8-9-43(62)56-46(40)64/h20-21,24-25,27-28,32-33,35,40,49-50H,8-19,22-23,29H2,1-7H3,(H,57,63)(H,56,62,64)/t33?,35?,40-,49?,50?/m1/s1.

What are the key properties of N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 960.15 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[[3-[2-[(3R)-2,6-dioxopiperidin-3-yl]-7-methoxy-1,3-dioxoisoindol-5-yl]oxycyclobutyl]-(2-morpholin-4-ylethyl)amino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 175856424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).