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

C35H36N6O5 — CID 58425553

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
SMILESCC(C)(C)OC(=O)n1cc(C(=O)C#CCCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21
InChIInChI=1S/C35H36N6O5/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/h6-7,11-12,19-23H,4,8-10,14-18H2,1-3H3
InChIKeyCISGJLUGGVXXTC-UHFFFAOYSA-N
MW620.71 g/mol
LogP5.04
Rot. Bonds8

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

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 (PubChem CID 58425553) has the molecular formula C35H36N6O5 and a molecular weight of 620.71 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.

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
PubChem CID58425553
Molecular FormulaC35H36N6O5
Molecular Weight620.71 g/mol
Exact Mass620.27
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
SMILESCC(C)(C)OC(=O)n1cc(C(=O)C#CCCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21
InChIInChI=1S/C35H36N6O5/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/h6-7,11-12,19-23H,4,8-10,14-18H2,1-3H3
InChIKeyCISGJLUGGVXXTC-UHFFFAOYSA-N
XLogP5.04
TPSA119.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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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?
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 (CID 58425553) 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.
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?
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 is CC(C)(C)OC(=O)n1cc(C(=O)C#CCCCN2C(=O)c3ccccc3C2=O)c2cc(-c3cnn(CCN4CCCC4)c3)cnc21.
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?
The InChIKey is CISGJLUGGVXXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5/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/h6-7,11-12,19-23H,4,8-10,14-18H2,1-3H3.
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?
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 has a molecular weight of 620.71 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 58425553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).