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

C49H51N9O7 — CID 139481449

IUPACN-[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
SMILESO=C(CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1)NCCCCCCNC(=O)COc1cccc2c1CN([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C49H51N9O7/c59-41-16-9-14-39(46(62)54-41)58-29-37-34(47(58)63)13-8-15-40(37)65-30-43(61)51-25-7-2-1-6-24-50-42(60)28-52-49(22-10-23-49)33-19-17-32(18-20-33)44-35(31-11-4-3-5-12-31)27-36-38(53-44)21-26-57-45(36)55-56-48(57)64/h3-5,8,11-13,15,17-21,26-27,39,52H,1-2,6-7,9-10,14,16,22-25,28-30H2,(H,50,60)(H,51,61)(H,56,64)(H,54,59,62)/t39-/m0/s1
InChIKeyZOOVNNIMBKKQSU-KDXMTYKHSA-N
MW878.00 g/mol
LogP4.90
Rot. Bonds17

About 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

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 (PubChem CID 139481449) has the molecular formula C49H51N9O7 and a molecular weight of 878.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139481449
Molecular FormulaC49H51N9O7
Molecular Weight878.00 g/mol
Exact Mass877.39
IUPAC NameN-[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
SMILESO=C(CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1)NCCCCCCNC(=O)COc1cccc2c1CN([C@H]1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C49H51N9O7/c59-41-16-9-14-39(46(62)54-41)58-29-37-34(47(58)63)13-8-15-40(37)65-30-43(61)51-25-7-2-1-6-24-50-42(60)28-52-49(22-10-23-49)33-19-17-32(18-20-33)44-35(31-11-4-3-5-12-31)27-36-38(53-44)21-26-57-45(36)55-56-48(57)64/h3-5,8,11-13,15,17-21,26-27,39,52H,1-2,6-7,9-10,14,16,22-25,28-30H2,(H,50,60)(H,51,61)(H,56,64)(H,54,59,62)/t39-/m0/s1
InChIKeyZOOVNNIMBKKQSU-KDXMTYKHSA-N
XLogP4.90
TPSA208.99 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.00
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid
CID 167471038
2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid
CID 164762824
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate
CID 164762845
N-(6-aminohexyl)-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]acetamide
CID 167060398
3-[7-[7-(cyclohexylamino)heptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788820
2-(4-amino-2,6-dimethoxyphenoxy)-N-(3-aminopropyl)acetamide;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 154688372
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[4-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]butyl]-3-methoxybenzamide
CID 167028016
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CNC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1)NCCCCCCNC(=O)COc1cccc2c1CN([C@H]1CCCC(=O)NC1=O)C2=O.
What is the InChIKey of 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?
The InChIKey is ZOOVNNIMBKKQSU-KDXMTYKHSA-N. The full InChI is InChI=1S/C49H51N9O7/c59-41-16-9-14-39(46(62)54-41)58-29-37-34(47(58)63)13-8-15-40(37)65-30-43(61)51-25-7-2-1-6-24-50-42(60)28-52-49(22-10-23-49)33-19-17-32(18-20-33)44-35(31-11-4-3-5-12-31)27-36-38(53-44)21-26-57-45(36)55-56-48(57)64/h3-5,8,11-13,15,17-21,26-27,39,52H,1-2,6-7,9-10,14,16,22-25,28-30H2,(H,50,60)(H,51,61)(H,56,64)(H,54,59,62)/t39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 878.00 g/mol, XLogP of 4.90, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139481449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).