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

C54H62ClFN8O7 — CID 171833643

IUPAC(2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(C(=O)CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C54H62ClFN8O7/c1-33(35-2-4-36(5-3-35)41-14-19-57-46-11-6-37(56)28-43(41)46)51(67)58-38-7-10-45(55)48(29-38)71-40-17-22-63(23-18-40)50(66)32-60-20-15-34(16-21-60)31-61-24-26-62(27-25-61)39-8-9-42-44(30-39)54(70)64(53(42)69)47-12-13-49(65)59-52(47)68/h6-11,14,19,28-30,33-36,40,47H,2-5,12-13,15-18,20-27,31-32H2,1H3,(H,58,67)(H,59,65,68)/t33-,35?,36?,47?/m1/s1
InChIKeyPXTUXDNEQKQSIJ-VKBYJZEXSA-N
MW989.59 g/mol
LogP6.88
Rot. Bonds12

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

(2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 171833643) has the molecular formula C54H62ClFN8O7 and a molecular weight of 989.59 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID171833643
Molecular FormulaC54H62ClFN8O7
Molecular Weight989.59 g/mol
Exact Mass988.44
IUPAC Name(2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(C(=O)CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C54H62ClFN8O7/c1-33(35-2-4-36(5-3-35)41-14-19-57-46-11-6-37(56)28-43(41)46)51(67)58-38-7-10-45(55)48(29-38)71-40-17-22-63(23-18-40)50(66)32-60-20-15-34(16-21-60)31-61-24-26-62(27-25-61)39-8-9-42-44(30-39)54(70)64(53(42)69)47-12-13-49(65)59-52(47)68/h6-11,14,19,28-30,33-36,40,47H,2-5,12-13,15-18,20-27,31-32H2,1H3,(H,58,67)(H,59,65,68)/t33-,35?,36?,47?/m1/s1
InChIKeyPXTUXDNEQKQSIJ-VKBYJZEXSA-N
XLogP6.88
TPSA164.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.59
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 171833643) is (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]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-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OC2CCN(C(=O)CN3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is PXTUXDNEQKQSIJ-VKBYJZEXSA-N. The full InChI is InChI=1S/C54H62ClFN8O7/c1-33(35-2-4-36(5-3-35)41-14-19-57-46-11-6-37(56)28-43(41)46)51(67)58-38-7-10-45(55)48(29-38)71-40-17-22-63(23-18-40)50(66)32-60-20-15-34(16-21-60)31-61-24-26-62(27-25-61)39-8-9-42-44(30-39)54(70)64(53(42)69)47-12-13-49(65)59-52(47)68/h6-11,14,19,28-30,33-36,40,47H,2-5,12-13,15-18,20-27,31-32H2,1H3,(H,58,67)(H,59,65,68)/t33-,35?,36?,47?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[1-[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 989.59 g/mol, XLogP of 6.88, 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-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 171833643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).