(2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C40H39ClFN5O6 — CID 162704212

IUPAC(2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/t22-,23?,24?,33?/m1/s1
InChIKeyZIOCYQRXWKNWEA-UTFSQTOVSA-N
MW740.23 g/mol
LogP6.86
Rot. Bonds11

About (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 162704212) has the molecular formula C40H39ClFN5O6 and a molecular weight of 740.23 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID162704212
Molecular FormulaC40H39ClFN5O6
Molecular Weight740.23 g/mol
Exact Mass739.26
IUPAC Name(2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(OCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/t22-,23?,24?,33?/m1/s1
InChIKeyZIOCYQRXWKNWEA-UTFSQTOVSA-N
XLogP6.86
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.23
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 162704212) is (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(OCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is ZIOCYQRXWKNWEA-UTFSQTOVSA-N. The full InChI is InChI=1S/C40H39ClFN5O6/c1-22(23-6-8-24(9-7-23)27-16-18-44-31-13-10-25(42)20-29(27)31)37(49)45-26-11-12-30(41)34(21-26)53-19-3-17-43-32-5-2-4-28-36(32)40(52)47(39(28)51)33-14-15-35(48)46-38(33)50/h2,4-5,10-13,16,18,20-24,33,43H,3,6-9,14-15,17,19H2,1H3,(H,45,49)(H,46,48,50)/t22-,23?,24?,33?/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 740.23 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 162704212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).