(2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

C46H50FN5O8 — CID 166955733

IUPAC(2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t28-,29?,30?,38?/m1/s1
InChIKeyPCUCUKFFFLIDGP-IVBGOVCZSA-N
MW819.93 g/mol
LogP6.85
Rot. Bonds17

About (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

(2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (PubChem CID 166955733) has the molecular formula C46H50FN5O8 and a molecular weight of 819.93 g/mol. Its IUPAC name is (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
PubChem CID166955733
Molecular FormulaC46H50FN5O8
Molecular Weight819.93 g/mol
Exact Mass819.36
IUPAC Name(2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(OCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t28-,29?,30?,38?/m1/s1
InChIKeyPCUCUKFFFLIDGP-IVBGOVCZSA-N
XLogP6.85
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.93
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide with MolForge

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Related Compounds

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)propan-2-yl]-2-methylpropanamide
CID 10458218
9-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980807
9-[3-(5-fluoro-1H-indol-3-yl)propyl-propan-2-ylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 15980810
9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 46227757
9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 46227762
9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
CID 46227770
CID 166176927
CID 166176927
N-(2-morpholinoethyl)-2-((8-oxo-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-12-yl)oxy)propanamide
CID 16407208
2-((6,7-dimethoxy-8-oxo-8H-benzo[c]indolo[3,2,1-ij][1,5]naphthyridin-12-yl)oxy)-N-(3-morpholinopropyl)acetamide
CID 16407382
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[(2S)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl]propan-2-yl]-2-methylpropanamide
CID 44268939
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[(2R)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl]propan-2-yl]-2-methylpropanamide
CID 44269039
2-(1-benzofuran-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
CID 44535511

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The IUPAC name of (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide (CID 166955733) is (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide.
What is the SMILES notation for (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The canonical SMILES for (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is C[C@@H](C(=O)Nc1ccc(OCCCCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
The InChIKey is PCUCUKFFFLIDGP-IVBGOVCZSA-N. The full InChI is InChI=1S/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t28-,29?,30?,38?/m1/s1.
What are the key properties of (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide?
(2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide has a molecular weight of 819.93 g/mol, XLogP of 6.85, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[7-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide is sourced from PubChem (CID 166955733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).