(2R)-N-[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

C54H63FN8O7 — CID 171833697

IUPAC(2R)-N-[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)Nc1cccc(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/C54H63FN8O7/c1-34(36-5-7-37(8-6-36)43-15-20-56-47-12-9-38(55)29-45(43)47)51(66)57-39-3-2-4-42(30-39)70-41-18-23-62(24-19-41)50(65)33-59-21-16-35(17-22-59)32-60-25-27-61(28-26-60)40-10-11-44-46(31-40)54(69)63(53(44)68)48-13-14-49(64)58-52(48)67/h2-4,9-12,15,20,29-31,34-37,41,48H,5-8,13-14,16-19,21-28,32-33H2,1H3,(H,57,66)(H,58,64,67)/t34-,36?,37?,48?/m1/s1
InChIKeyUSUUVPYKZPMWBL-SPZMGVGKSA-N
MW955.14 g/mol
LogP6.23
Rot. Bonds12

About (2R)-N-[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-[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 171833697) has the molecular formula C54H63FN8O7 and a molecular weight of 955.14 g/mol. Its IUPAC name is (2R)-N-[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-[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 CID171833697
Molecular FormulaC54H63FN8O7
Molecular Weight955.14 g/mol
Exact Mass954.48
IUPAC Name(2R)-N-[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)Nc1cccc(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/C54H63FN8O7/c1-34(36-5-7-37(8-6-36)43-15-20-56-47-12-9-38(55)29-45(43)47)51(66)57-39-3-2-4-42(30-39)70-41-18-23-62(24-19-41)50(65)33-59-21-16-35(17-22-59)32-60-25-27-61(28-26-60)40-10-11-44-46(31-40)54(69)63(53(44)68)48-13-14-49(64)58-52(48)67/h2-4,9-12,15,20,29-31,34-37,41,48H,5-8,13-14,16-19,21-28,32-33H2,1H3,(H,57,66)(H,58,64,67)/t34-,36?,37?,48?/m1/s1
InChIKeyUSUUVPYKZPMWBL-SPZMGVGKSA-N
XLogP6.23
TPSA164.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.14
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-N-[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-[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-[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 171833697) is (2R)-N-[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-[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-[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)Nc1cccc(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-[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 USUUVPYKZPMWBL-SPZMGVGKSA-N. The full InChI is InChI=1S/C54H63FN8O7/c1-34(36-5-7-37(8-6-36)43-15-20-56-47-12-9-38(55)29-45(43)47)51(66)57-39-3-2-4-42(30-39)70-41-18-23-62(24-19-41)50(65)33-59-21-16-35(17-22-59)32-60-25-27-61(28-26-60)40-10-11-44-46(31-40)54(69)63(53(44)68)48-13-14-49(64)58-52(48)67/h2-4,9-12,15,20,29-31,34-37,41,48H,5-8,13-14,16-19,21-28,32-33H2,1H3,(H,57,66)(H,58,64,67)/t34-,36?,37?,48?/m1/s1.
What are the key properties of (2R)-N-[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-[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 955.14 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[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 171833697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).