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

C49H55FN6O9 — CID 166176927

IUPAC(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/t30-,31?,32?,42?/m1/s1
InChIKeyPLYOHMQINGIYDN-LVMIGYEDSA-N
MW891.01 g/mol
LogP6.23
Rot. Bonds17

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

(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 166176927) has the molecular formula C49H55FN6O9 and a molecular weight of 891.01 g/mol. Its IUPAC name is (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID166176927
Molecular FormulaC49H55FN6O9
Molecular Weight891.01 g/mol
Exact Mass890.40
IUPAC Name(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/t30-,31?,32?,42?/m1/s1
InChIKeyPLYOHMQINGIYDN-LVMIGYEDSA-N
XLogP6.23
TPSA185.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.01
LogP ≤ 56.23
H-Bond Donors ≤ 53
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)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]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-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 166176927) is (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is PLYOHMQINGIYDN-LVMIGYEDSA-N. The full InChI is InChI=1S/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/t30-,31?,32?,42?/m1/s1.
What are the key properties of (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 891.01 g/mol, XLogP of 6.23, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 166176927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).