(2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C49H53ClFN7O7 — CID 171833676

About (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 171833676) has the molecular formula C49H53ClFN7O7 and a molecular weight of 906.46 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
• PubChem CID: 171833676
• Molecular Formula: C49H53ClFN7O7
• Molecular Weight: 906.46 g/mol
• Exact Mass: 905.37
• IUPAC Name: (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(CC(C=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C49H53ClFN7O7/c1-29(30-2-4-31(5-3-30)37-14-17-52-42-11-6-32(51)24-39(37)42)46(61)53-33-7-10-41(50)44(25-33)65-36-15-18-55(19-16-36)27-35(28-59)57-22-20-56(21-23-57)34-8-9-38-40(26-34)49(64)58(48(38)63)43-12-13-45(60)54-47(43)62/h6-11,14,17,24-26,28-31,35-36,43H,2-5,12-13,15-16,18-23,27H2,1H3,(H,53,61)(H,54,60,62)/t29-,30?,31?,35?,43?/m1/s1
• InChIKey: FNRONHDNWZQWEY-SNNDUKLCSA-N
• XLogP: 6.21
• TPSA: 161.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.46
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

The IUPAC name of (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 171833676) is (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

What is the SMILES notation for (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

The canonical SMILES for (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(CC(C=O)N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

The InChIKey is FNRONHDNWZQWEY-SNNDUKLCSA-N. The full InChI is InChI=1S/C49H53ClFN7O7/c1-29(30-2-4-31(5-3-30)37-14-17-52-42-11-6-32(51)24-39(37)42)46(61)53-33-7-10-41(50)44(25-33)65-36-15-18-55(19-16-36)27-35(28-59)57-22-20-56(21-23-57)34-8-9-38-40(26-34)49(64)58(48(38)63)43-12-13-45(60)54-47(43)62/h6-11,14,17,24-26,28-31,35-36,43H,2-5,12-13,15-16,18-23,27H2,1H3,(H,53,61)(H,54,60,62)/t29-,30?,31?,35?,43?/m1/s1.

What are the key properties of (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?

(2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 906.46 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-chloro-3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 171833676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).