N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide

C40H44ClN9O6 — CID 170049840

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide (PubChem CID 170049840) has the molecular formula C40H44ClN9O6 and a molecular weight of 782.30 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide
• PubChem CID: 170049840
• Molecular Formula: C40H44ClN9O6
• Molecular Weight: 782.30 g/mol
• Exact Mass: 781.31
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2cnc(NCCNC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C40H44ClN9O6/c1-39(2)37(40(3,4)38(39)56-25-7-5-22(19-42)28(41)18-25)48-33(52)29-20-46-31(21-45-29)44-14-13-43-23-11-15-49(16-12-23)24-6-8-26-27(17-24)36(55)50(35(26)54)30-9-10-32(51)47-34(30)53/h5-8,17-18,20-21,23,30,37-38,43H,9-16H2,1-4H3,(H,44,46)(H,48,52)(H,47,51,53)
• InChIKey: AVEWZYWUAKHNAK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 198.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.30
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide (CID 170049840) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide is CC1(C)C(NC(=O)c2cnc(NCCNC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide?

The InChIKey is AVEWZYWUAKHNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN9O6/c1-39(2)37(40(3,4)38(39)56-25-7-5-22(19-42)28(41)18-25)48-33(52)29-20-46-31(21-45-29)44-14-13-43-23-11-15-49(16-12-23)24-6-8-26-27(17-24)36(55)50(35(26)54)30-9-10-32(51)47-34(30)53/h5-8,17-18,20-21,23,30,37-38,43H,9-16H2,1-4H3,(H,44,46)(H,48,52)(H,47,51,53).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide has a molecular weight of 782.30 g/mol, XLogP of 3.69, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]amino]ethylamino]pyrazine-2-carboxamide is sourced from PubChem (CID 170049840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).