tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C36H36N4O6S — CID 86628270

IUPACtert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)c3cccc4cccnc34)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H36N4O6S/c1-36(2,3)45-35(42)40-28-14-12-23(22-39-17-5-4-6-18-39)19-25(28)20-29(40)26-13-15-30(27-21-38-34(41)32(26)27)46-47(43,44)31-11-7-9-24-10-8-16-37-33(24)31/h7-16,19-20H,4-6,17-18,21-22H2,1-3H3,(H,38,41)
InChIKeySZTCRQQDULTNQI-UHFFFAOYSA-N
MW652.77 g/mol
LogP6.64
Rot. Bonds6

About tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 86628270) has the molecular formula C36H36N4O6S and a molecular weight of 652.77 g/mol. Its IUPAC name is tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
PubChem CID86628270
Molecular FormulaC36H36N4O6S
Molecular Weight652.77 g/mol
Exact Mass652.24
IUPAC Nametert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)c3cccc4cccnc34)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C36H36N4O6S/c1-36(2,3)45-35(42)40-28-14-12-23(22-39-17-5-4-6-18-39)19-25(28)20-29(40)26-13-15-30(27-21-38-34(41)32(26)27)46-47(43,44)31-11-7-9-24-10-8-16-37-33(24)31/h7-16,19-20H,4-6,17-18,21-22H2,1-3H3,(H,38,41)
InChIKeySZTCRQQDULTNQI-UHFFFAOYSA-N
XLogP6.64
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 86628270) is tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)c3cccc4cccnc34)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
The InChIKey is SZTCRQQDULTNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6S/c1-36(2,3)45-35(42)40-28-14-12-23(22-39-17-5-4-6-18-39)19-25(28)20-29(40)26-13-15-30(27-21-38-34(41)32(26)27)46-47(43,44)31-11-7-9-24-10-8-16-37-33(24)31/h7-16,19-20H,4-6,17-18,21-22H2,1-3H3,(H,38,41).
What are the key properties of tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate?
tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxo-7-quinolin-8-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 86628270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).