N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide

C50H50N8O8 — CID 147415375

IUPACN-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide
SMILESO=C(CCCCCCCNC(=O)CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1)COc1cccc2c1C(=O)N([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C50H50N8O8/c59-34(30-66-40-17-9-15-35-43(40)48(64)58(47(35)63)39-16-10-18-41(60)54-46(39)62)14-7-2-1-3-8-26-51-42(61)29-52-50(24-11-25-50)33-21-19-32(20-22-33)44-36(31-12-5-4-6-13-31)28-37-38(53-44)23-27-57-45(37)55-56-49(57)65/h4-6,9,12-13,15,17,19-23,27-28,39,52H,1-3,7-8,10-11,14,16,18,24-26,29-30H2,(H,51,61)(H,56,65)(H,54,60,62)/t39-/m0/s1
InChIKeyDRKRMKLXHQJEQZ-KDXMTYKHSA-N
MW891.00 g/mol
LogP5.77
Rot. Bonds18

About N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide

N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide (PubChem CID 147415375) has the molecular formula C50H50N8O8 and a molecular weight of 891.00 g/mol. Its IUPAC name is N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide.

Molecular Properties

Compound NameN-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide
PubChem CID147415375
Molecular FormulaC50H50N8O8
Molecular Weight891.00 g/mol
Exact Mass890.38
IUPAC NameN-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide
SMILESO=C(CCCCCCCNC(=O)CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1)COc1cccc2c1C(=O)N([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C50H50N8O8/c59-34(30-66-40-17-9-15-35-43(40)48(64)58(47(35)63)39-16-10-18-41(60)54-46(39)62)14-7-2-1-3-8-26-51-42(61)29-52-50(24-11-25-50)33-21-19-32(20-22-33)44-36(31-12-5-4-6-13-31)28-37-38(53-44)23-27-57-45(37)55-56-49(57)65/h4-6,9,12-13,15,17,19-23,27-28,39,52H,1-3,7-8,10-11,14,16,18,24-26,29-30H2,(H,51,61)(H,56,65)(H,54,60,62)/t39-/m0/s1
InChIKeyDRKRMKLXHQJEQZ-KDXMTYKHSA-N
XLogP5.77
TPSA214.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.00
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide with MolForge

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Related Compounds

N-[6-[[2-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]hexyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide
CID 139481449
N-[2-[(3S)-7-methylidene-2-oxoazepan-3-yl]-1-oxo-3H-isoindol-4-yl]-4-oxo-9-[[2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetyl]amino]nonanamide
CID 159293909
(2S)-4-[[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-10-oxoundecyl]amino]-2-methyl-4-oxobutanoic acid
CID 160655496
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-N-methylhexanamide
CID 155279746
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[6-(4-phenylpiperazin-1-yl)hexyl]acetamide
CID 163732964
N-(11-aminoundecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166910064
N-(10-aminodecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
CID 154612216
4-anilino-6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]-2-oxoundecyl]quinoline-3-carboxamide
CID 159085325
2-(2,6-dioxopiperidin-3-yl)-4-(11,11,11-trifluoro-2-oxoundecoxy)isoindole-1,3-dione
CID 158386851
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-[8-(2-methoxyethylamino)octyl]acetamide
CID 135177213
5-chloro-N-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]-3-phenyl-1H-indole-2-carboxamide
CID 176877489

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide?
The IUPAC name of N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide (CID 147415375) is N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide.
What is the SMILES notation for N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide?
The canonical SMILES for N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide is O=C(CCCCCCCNC(=O)CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1)COc1cccc2c1C(=O)N([C@H]1CCCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide?
The InChIKey is DRKRMKLXHQJEQZ-KDXMTYKHSA-N. The full InChI is InChI=1S/C50H50N8O8/c59-34(30-66-40-17-9-15-35-43(40)48(64)58(47(35)63)39-16-10-18-41(60)54-46(39)62)14-7-2-1-3-8-26-51-42(61)29-52-50(24-11-25-50)33-21-19-32(20-22-33)44-36(31-12-5-4-6-13-31)28-37-38(53-44)23-27-57-45(37)55-56-49(57)65/h4-6,9,12-13,15,17,19-23,27-28,39,52H,1-3,7-8,10-11,14,16,18,24-26,29-30H2,(H,51,61)(H,56,65)(H,54,60,62)/t39-/m0/s1.
What are the key properties of N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide?
N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide has a molecular weight of 891.00 g/mol, XLogP of 5.77, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-[(3S)-2,7-dioxoazepan-3-yl]-1,3-dioxoisoindol-4-yl]oxy-8-oxononyl]-2-[[1-[4-(3-oxo-9-phenyl-2H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]amino]acetamide is sourced from PubChem (CID 147415375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).