Skip to content

Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane

C34H42N6O4 — CID 156652394

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
SMILESCC.CC1c2c(-c3ccnc4c3ccn4C)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H36N6O4.C2H6/c1-19-27-23(22-10-14-33-29-24(22)13-15-36(29)5)7-8-25(28(27)30(40)38(19)31(41)42-32(2,3)4)35-26-9-6-20(18-34-26)37-16-11-21(39)12-17-37;1-2/h6-10,13-15,18-19,21,39H,11-12,16-17H2,1-5H3,(H,34,35);1-2H3
InChIKeyHMAGXWCVCSEFTD-UHFFFAOYSA-N
MW598.75 g/mol
LogP6.82
Rot. Bonds4

About Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane

Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane (PubChem CID 156652394) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane.

Molecular Properties

Compound NameTert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
PubChem CID156652394
Molecular FormulaC34H42N6O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Nametert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
SMILESCC.CC1c2c(-c3ccnc4c3ccn4C)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H36N6O4.C2H6/c1-19-27-23(22-10-14-33-29-24(22)13-15-36(29)5)7-8-25(28(27)30(40)38(19)31(41)42-32(2,3)4)35-26-9-6-20(18-34-26)37-16-11-21(39)12-17-37;1-2/h6-10,13-15,18-19,21,39H,11-12,16-17H2,1-5H3,(H,34,35);1-2H3
InChIKeyHMAGXWCVCSEFTD-UHFFFAOYSA-N
XLogP6.82
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?
The IUPAC name of Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane (CID 156652394) is tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane.
What is the SMILES notation for Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?
The canonical SMILES for Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane is CC.CC1c2c(-c3ccnc4c3ccn4C)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?
The InChIKey is HMAGXWCVCSEFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4.C2H6/c1-19-27-23(22-10-14-33-29-24(22)13-15-36(29)5)7-8-25(28(27)30(40)38(19)31(41)42-32(2,3)4)35-26-9-6-20(18-34-26)37-16-11-21(39)12-17-37;1-2/h6-10,13-15,18-19,21,39H,11-12,16-17H2,1-5H3,(H,34,35);1-2H3.
What are the key properties of Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?
Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane has a molecular weight of 598.75 g/mol, XLogP of 6.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane is sourced from PubChem (CID 156652394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.