N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

C46H53ClN8O6 — CID 146567362

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146567362) has the molecular formula C46H53ClN8O6 and a molecular weight of 849.43 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 146567362
• Molecular Formula: C46H53ClN8O6
• Molecular Weight: 849.43 g/mol
• Exact Mass: 848.38
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: CC(C)N(CC1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1)C1CC(Oc2ccc3c(c2)C2(CC2)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C46H53ClN8O6/c1-27(2)54(31-19-35(20-31)61-33-9-10-36-37(21-33)46(15-16-46)55(45(36)59)40-11-12-42(56)52-44(40)58)26-28-13-17-53(18-14-28)41-25-49-39(24-50-41)43(57)51-30-4-7-32(8-5-30)60-34-6-3-29(23-48)38(47)22-34/h3,6,9-10,21-22,24-25,27-28,30-32,35,40H,4-5,7-8,11-20,26H2,1-2H3,(H,51,57)(H,52,56,58)
• InChIKey: MESMEZOJYJDTSD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 170.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.43
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 146567362) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is CC(C)N(CC1CCN(c2cnc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)cn2)CC1)C1CC(Oc2ccc3c(c2)C2(CC2)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is MESMEZOJYJDTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN8O6/c1-27(2)54(31-19-35(20-31)61-33-9-10-36-37(21-33)46(15-16-46)55(45(36)59)40-11-12-42(56)52-44(40)58)26-28-13-17-53(18-14-28)41-25-49-39(24-50-41)43(57)51-30-4-7-32(8-5-30)60-34-6-3-29(23-48)38(47)22-34/h3,6,9-10,21-22,24-25,27-28,30-32,35,40H,4-5,7-8,11-20,26H2,1-2H3,(H,51,57)(H,52,56,58).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 849.43 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-[4-[[[3-[2'-(2,6-dioxopiperidin-3-yl)-1'-oxospiro[cyclopropane-1,3'-isoindole]-5'-yl]oxycyclobutyl]-propan-2-ylamino]methyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146567362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).