tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene

C41H50N6O6 — CID 143920011

IUPACtert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene
SMILESC/C=C\CC.CC(C)(C)OC(=O)n1cc(C(=O)C#CCCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21.CO
InChIInChI=1S/C35H36N6O5.C5H10.CH4O/c1-35(2,3)46-34(45)41-23-29(30(42)13-5-4-8-16-40-32(43)26-11-6-7-12-27(26)33(40)44)28-19-24(20-36-31(28)41)25-21-37-39(22-25)18-17-38-14-9-10-15-38;1-3-5-4-2;1-2/h6-7,11-12,19-23H,4,8-10,14-18H2,1-3H3;3,5H,4H2,1-2H3;2H,1H3/b;5-3-;
InChIKeyZTQYPLKHBUTFKT-FMFSYIAASA-N
MW722.89 g/mol
LogP6.62
Rot. Bonds9

About tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene

tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene (PubChem CID 143920011) has the molecular formula C41H50N6O6 and a molecular weight of 722.89 g/mol. Its IUPAC name is tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene.

Molecular Properties

Compound Nametert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene
PubChem CID143920011
Molecular FormulaC41H50N6O6
Molecular Weight722.89 g/mol
Exact Mass722.38
IUPAC Nametert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene
SMILESC/C=C\CC.CC(C)(C)OC(=O)n1cc(C(=O)C#CCCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21.CO
InChIInChI=1S/C35H36N6O5.C5H10.CH4O/c1-35(2,3)46-34(45)41-23-29(30(42)13-5-4-8-16-40-32(43)26-11-6-7-12-27(26)33(40)44)28-19-24(20-36-31(28)41)25-21-37-39(22-25)18-17-38-14-9-10-15-38;1-3-5-4-2;1-2/h6-7,11-12,19-23H,4,8-10,14-18H2,1-3H3;3,5H,4H2,1-2H3;2H,1H3/b;5-3-;
InChIKeyZTQYPLKHBUTFKT-FMFSYIAASA-N
XLogP6.62
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 70930838
oxalic acid;1-[2-(4-phenylpyrazol-1-yl)ethyl]piperidine
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CID 90030733
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
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CID 12612173
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
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CID 108920274
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 4-[4-[1-(4-methylphenyl)sulfonyl-3-[1-(2-phenylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 90035157
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene?
The IUPAC name of tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene (CID 143920011) is tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene.
What is the SMILES notation for tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene?
The canonical SMILES for tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene is C/C=C\CC.CC(C)(C)OC(=O)n1cc(C(=O)C#CCCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21.CO.
What is the InChIKey of tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene?
The InChIKey is ZTQYPLKHBUTFKT-FMFSYIAASA-N. The full InChI is InChI=1S/C35H36N6O5.C5H10.CH4O/c1-35(2,3)46-34(45)41-23-29(30(42)13-5-4-8-16-40-32(43)26-11-6-7-12-27(26)33(40)44)28-19-24(20-36-31(28)41)25-21-37-39(22-25)18-17-38-14-9-10-15-38;1-3-5-4-2;1-2/h6-7,11-12,19-23H,4,8-10,14-18H2,1-3H3;3,5H,4H2,1-2H3;2H,1H3/b;5-3-;.
What are the key properties of tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene?
tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene has a molecular weight of 722.89 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(1,3-dioxoisoindol-2-yl)hex-2-ynoyl]-5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate;methanol;(Z)-pent-2-ene is sourced from PubChem (CID 143920011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).