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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

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

IUPACtert-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
SMILESCC.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21
InChIInChI=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
InChIKeyQMUCJXHHIQOATM-UHFFFAOYSA-N
MW619.17 g/mol
LogP6.91
Rot. Bonds4

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 NameTert-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 CID156652133
Molecular FormulaC33H39ClN6O4
Molecular Weight619.17 g/mol
Exact Mass618.27
IUPAC Nametert-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
SMILESCC.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21
InChIInChI=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
InChIKeyQMUCJXHHIQOATM-UHFFFAOYSA-N
XLogP6.91
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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