N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide

C51H67ClN12O10S — CID 167296770

IUPACN-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide
SMILESC=C1CNc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc2S/C1=C(Cl)/C(=C\C)NC(=O)CCC(=O)N1CCN(C(=O)CCOCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)CC1
InChIInChI=1S/C51H67ClN12O10S/c1-4-35(44(52)45-32(2)28-55-47-49(75-45)56-30-38(59-47)61-16-13-51(14-17-61)31-74-33(3)46(51)53)58-39(65)10-11-41(67)62-18-20-63(21-19-62)42(68)12-22-71-24-26-73-27-25-72-23-15-54-36-7-5-6-34-29-57-64(50(70)43(34)36)37-8-9-40(66)60-48(37)69/h4-7,29-30,33,37,46,54H,2,8-28,31,53H2,1,3H3,(H,55,59)(H,58,65)(H,60,66,69)/b35-4-,45-44-/t33-,37?,46+/m0/s1
InChIKeyVVWSAHIWBPVRJK-JEEUYFNSSA-N
MW1075.69 g/mol
LogP3.04
Rot. Bonds20

About N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide

N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 167296770) has the molecular formula C51H67ClN12O10S and a molecular weight of 1075.69 g/mol. Its IUPAC name is N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide
PubChem CID167296770
Molecular FormulaC51H67ClN12O10S
Molecular Weight1075.69 g/mol
Exact Mass1074.45
IUPAC NameN-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide
SMILESC=C1CNc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc2S/C1=C(Cl)/C(=C\C)NC(=O)CCC(=O)N1CCN(C(=O)CCOCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)CC1
InChIInChI=1S/C51H67ClN12O10S/c1-4-35(44(52)45-32(2)28-55-47-49(75-45)56-30-38(59-47)61-16-13-51(14-17-61)31-74-33(3)46(51)53)58-39(65)10-11-41(67)62-18-20-63(21-19-62)42(68)12-22-71-24-26-73-27-25-72-23-15-54-36-7-5-6-34-29-57-64(50(70)43(34)36)37-8-9-40(66)60-48(37)69/h4-7,29-30,33,37,46,54H,2,8-28,31,53H2,1,3H3,(H,55,59)(H,58,65)(H,60,66,69)/b35-4-,45-44-/t33-,37?,46+/m0/s1
InChIKeyVVWSAHIWBPVRJK-JEEUYFNSSA-N
XLogP3.04
TPSA266.80 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.69
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide with MolForge

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Related Compounds

3-[1-oxo-8-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethylamino]phthalazin-2-yl]piperidine-2,6-dione
CID 166142021
3-[8-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 170209294
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166141933
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
CID 166141932
3-[8-[2-[2-[2-(3-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142060
3-[8-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142063
3-[8-[2-[2-[2-[2-[2-[4-[[[1-[6-amino-5-(2,3-dichlorophenyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 167296974
3-[8-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637054
1-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethyl N-tert-butylcarbamate
CID 175430674
6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]hexanoic acid
CID 171637123
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanoate
CID 175817976

Frequently Asked Questions

What is the IUPAC name of N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide?
The IUPAC name of N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide (CID 167296770) is N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide.
What is the SMILES notation for N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide?
The canonical SMILES for N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide is C=C1CNc2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc2S/C1=C(Cl)/C(=C\C)NC(=O)CCC(=O)N1CCN(C(=O)CCOCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)CC1.
What is the InChIKey of N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide?
The InChIKey is VVWSAHIWBPVRJK-JEEUYFNSSA-N. The full InChI is InChI=1S/C51H67ClN12O10S/c1-4-35(44(52)45-32(2)28-55-47-49(75-45)56-30-38(59-47)61-16-13-51(14-17-61)31-74-33(3)46(51)53)58-39(65)10-11-41(67)62-18-20-63(21-19-62)42(68)12-22-71-24-26-73-27-25-72-23-15-54-36-7-5-6-34-29-57-64(50(70)43(34)36)37-8-9-40(66)60-48(37)69/h4-7,29-30,33,37,46,54H,2,8-28,31,53H2,1,3H3,(H,55,59)(H,58,65)(H,60,66,69)/b35-4-,45-44-/t33-,37?,46+/m0/s1.
What are the key properties of N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide?
N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 1075.69 g/mol, XLogP of 3.04, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1Z)-1-[2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-methylidene-8,9-dihydropyrazino[2,3-b][1,4]thiazepin-6-ylidene]-1-chlorobut-2-en-2-yl]-4-[4-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 167296770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).