tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane

C40H54FN7O7 — CID 172576139

About tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane

tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane (PubChem CID 172576139) has the molecular formula C40H54FN7O7 and a molecular weight of 763.91 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
• PubChem CID: 172576139
• Molecular Formula: C40H54FN7O7
• Molecular Weight: 763.91 g/mol
• Exact Mass: 763.41
• IUPAC Name: tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane
• SMILES: CC.COC(COCC1(O)CCN(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CC1)OC
• InChI: InChI=1S/C38H48FN7O7.C2H6/c1-37(2,3)53-36(48)46-20-26-25(30-19-40-32-18-24(39)12-15-45(30)32)8-9-27(34(26)35(46)47)41-31-11-10-29(28(42-31)21-43(4)5)44-16-13-38(49,14-17-44)23-52-22-33(50-6)51-7;1-2/h8-12,15,18-19,33,49H,13-14,16-17,20-23H2,1-7H3,(H,41,42);1-2H3
• InChIKey: GRFJYAWIOZXSEC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 143.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.91
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane (CID 172576139) is tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane.

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

The canonical SMILES for tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane is CC.COC(COCC1(O)CCN(c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CN(C)C)CC1)OC.

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

The InChIKey is GRFJYAWIOZXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN7O7.C2H6/c1-37(2,3)53-36(48)46-20-26-25(30-19-40-32-18-24(39)12-15-45(30)32)8-9-27(34(26)35(46)47)41-31-11-10-29(28(42-31)21-43(4)5)44-16-13-38(49,14-17-44)23-52-22-33(50-6)51-7;1-2/h8-12,15,18-19,33,49H,13-14,16-17,20-23H2,1-7H3,(H,41,42);1-2H3.

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

tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane has a molecular weight of 763.91 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[4-(2,2-dimethoxyethoxymethyl)-4-hydroxypiperidin-1-yl]-6-[(dimethylamino)methyl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate;ethane is sourced from PubChem (CID 172576139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).