(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide

C50H57FN6O9 — CID 167312271

IUPAC(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C50H57FN6O9/c1-31(32-6-8-33(9-7-32)38-18-22-52-41-15-10-34(51)30-40(38)41)47(60)54-35-11-13-36(14-12-35)66-37-19-24-56(25-20-37)45(59)21-26-64-28-29-65-27-23-53-42-5-3-4-39-46(42)50(63)57(48(39)61)43-16-17-44(58)55(2)49(43)62/h3-5,10-15,18,22,30-33,37,43,53H,6-9,16-17,19-21,23-29H2,1-2H3,(H,54,60)/t31-,32?,33?,43?/m1/s1
InChIKeyTYZSGBRIBHIEJU-CPHZPBFHSA-N
MW905.04 g/mol
LogP6.57
Rot. Bonds17

About (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide

(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide (PubChem CID 167312271) has the molecular formula C50H57FN6O9 and a molecular weight of 905.04 g/mol. Its IUPAC name is (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide
PubChem CID167312271
Molecular FormulaC50H57FN6O9
Molecular Weight905.04 g/mol
Exact Mass904.42
IUPAC Name(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C50H57FN6O9/c1-31(32-6-8-33(9-7-32)38-18-22-52-41-15-10-34(51)30-40(38)41)47(60)54-35-11-13-36(14-12-35)66-37-19-24-56(25-20-37)45(59)21-26-64-28-29-65-27-23-53-42-5-3-4-39-46(42)50(63)57(48(39)61)43-16-17-44(58)55(2)49(43)62/h3-5,10-15,18,22,30-33,37,43,53H,6-9,16-17,19-21,23-29H2,1-2H3,(H,54,60)/t31-,32?,33?,43?/m1/s1
InChIKeyTYZSGBRIBHIEJU-CPHZPBFHSA-N
XLogP6.57
TPSA176.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.04
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide?
The IUPAC name of (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide (CID 167312271) is (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide?
The canonical SMILES for (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide?
The InChIKey is TYZSGBRIBHIEJU-CPHZPBFHSA-N. The full InChI is InChI=1S/C50H57FN6O9/c1-31(32-6-8-33(9-7-32)38-18-22-52-41-15-10-34(51)30-40(38)41)47(60)54-35-11-13-36(14-12-35)66-37-19-24-56(25-20-37)45(59)21-26-64-28-29-65-27-23-53-42-5-3-4-39-46(42)50(63)57(48(39)61)43-16-17-44(58)55(2)49(43)62/h3-5,10-15,18,22,30-33,37,43,53H,6-9,16-17,19-21,23-29H2,1-2H3,(H,54,60)/t31-,32?,33?,43?/m1/s1.
What are the key properties of (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide?
(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide has a molecular weight of 905.04 g/mol, XLogP of 6.57, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-N-[4-[1-[3-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]propanamide is sourced from PubChem (CID 167312271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).