tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione

C40H42N8O8 — CID 157293243

IUPACtert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C2=O)cn1.O=C1c2ccc(N3CCNCC3)cc2C(=O)N1c1ccc(=O)[nH]c1
InChIInChI=1S/C23H26N4O5.C17H16N4O3/c1-23(2,3)32-22(30)26-11-9-25(10-12-26)15-5-7-17-18(13-15)21(29)27(20(17)28)16-6-8-19(31-4)24-14-16;22-15-4-2-12(10-19-15)21-16(23)13-3-1-11(9-14(13)17(21)24)20-7-5-18-6-8-20/h5-8,13-14H,9-12H2,1-4H3;1-4,9-10,18H,5-8H2,(H,19,22)
InChIKeyBBAXDPRFDPRQAG-UHFFFAOYSA-N
MW762.82 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione

tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione (PubChem CID 157293243) has the molecular formula C40H42N8O8 and a molecular weight of 762.82 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
PubChem CID157293243
Molecular FormulaC40H42N8O8
Molecular Weight762.82 g/mol
Exact Mass762.31
IUPAC Nametert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C2=O)cn1.O=C1c2ccc(N3CCNCC3)cc2C(=O)N1c1ccc(=O)[nH]c1
InChIInChI=1S/C23H26N4O5.C17H16N4O3/c1-23(2,3)32-22(30)26-11-9-25(10-12-26)15-5-7-17-18(13-15)21(29)27(20(17)28)16-6-8-19(31-4)24-14-16;22-15-4-2-12(10-19-15)21-16(23)13-3-1-11(9-14(13)17(21)24)20-7-5-18-6-8-20/h5-8,13-14H,9-12H2,1-4H3;1-4,9-10,18H,5-8H2,(H,19,22)
InChIKeyBBAXDPRFDPRQAG-UHFFFAOYSA-N
XLogP3.53
TPSA177.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.82
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carboxylate;1-(3,5-dicyclopropyl-2-pyridinyl)piperazine
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CID 157064417
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
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CID 158727353
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-[1-(6-methoxy-3-pyridinyl)-5-pyridin-2-ylpyrazol-3-yl]-5-oxo-1,4-diazepane-1-carboxylate
CID 11305807
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione?
The IUPAC name of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione (CID 157293243) is tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione.
What is the SMILES notation for tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione?
The canonical SMILES for tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione is COc1ccc(N2C(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3C2=O)cn1.O=C1c2ccc(N3CCNCC3)cc2C(=O)N1c1ccc(=O)[nH]c1.
What is the InChIKey of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione?
The InChIKey is BBAXDPRFDPRQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5.C17H16N4O3/c1-23(2,3)32-22(30)26-11-9-25(10-12-26)15-5-7-17-18(13-15)21(29)27(20(17)28)16-6-8-19(31-4)24-14-16;22-15-4-2-12(10-19-15)21-16(23)13-3-1-11(9-14(13)17(21)24)20-7-5-18-6-8-20/h5-8,13-14H,9-12H2,1-4H3;1-4,9-10,18H,5-8H2,(H,19,22).
What are the key properties of tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione?
tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione has a molecular weight of 762.82 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6-methoxy-3-pyridinyl)-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate;2-(6-oxo-1H-pyridin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione is sourced from PubChem (CID 157293243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).