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

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 Name: 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
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: 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
• SMILES: CC.CC1c2c(-c3ccnc4c3ccn4C)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c2C(=O)N1C(=O)OC(C)(C)C
• InChI: 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
• InChIKey: HMAGXWCVCSEFTD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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).