tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane

C33H39ClN6O4 — CID 156652133

About tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane

tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane (PubChem CID 156652133) has the molecular formula C33H39ClN6O4 and a molecular weight of 619.17 g/mol. Its IUPAC name is tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
• PubChem CID: 156652133
• Molecular Formula: C33H39ClN6O4
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.27
• IUPAC Name: tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
• SMILES: CC.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21
• InChI: InChI=1S/C31H33ClN6O4.C2H6/c1-31(2,3)42-30(41)38-17-22-26(20-7-11-33-28-21(20)10-12-36(28)4)23(32)15-24(27(22)29(38)40)35-25-6-5-18(16-34-25)37-13-8-19(39)9-14-37;1-2/h5-7,10-12,15-16,19,39H,8-9,13-14,17H2,1-4H3,(H,34,35);1-2H3
• InChIKey: QMUCJXHHIQOATM-UHFFFAOYSA-N
• XLogP: 6.91
• 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	619.17
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?

The IUPAC name of tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane (CID 156652133) is tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane.

What is the SMILES notation for tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?

The canonical SMILES for tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane is CC.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.

What is the InChIKey of tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?

The InChIKey is QMUCJXHHIQOATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O4.C2H6/c1-31(2,3)42-30(41)38-17-22-26(20-7-11-33-28-21(20)10-12-36(28)4)23(32)15-24(27(22)29(38)40)35-25-6-5-18(16-34-25)37-13-8-19(39)9-14-37;1-2/h5-7,10-12,15-16,19,39H,8-9,13-14,17H2,1-4H3,(H,34,35);1-2H3.

What are the key properties of tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane?

tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane has a molecular weight of 619.17 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane is sourced from PubChem (CID 156652133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).