tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C23H27BrN4O3 — CID 178069473

IUPACtert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](n2c(C3CC3)nc3cnc4ccc(Br)cc4c32)C[C@H]1CO
InChIInChI=1S/C23H27BrN4O3/c1-23(2,3)31-22(30)27-11-15(9-16(27)12-29)28-20-17-8-14(24)6-7-18(17)25-10-19(20)26-21(28)13-4-5-13/h6-8,10,13,15-16,29H,4-5,9,11-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyZSOQJAMEJXZYDH-CVEARBPZSA-N
MW487.40 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 178069473) has the molecular formula C23H27BrN4O3 and a molecular weight of 487.40 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID178069473
Molecular FormulaC23H27BrN4O3
Molecular Weight487.40 g/mol
Exact Mass486.13
IUPAC Nametert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](n2c(C3CC3)nc3cnc4ccc(Br)cc4c32)C[C@H]1CO
InChIInChI=1S/C23H27BrN4O3/c1-23(2,3)31-22(30)27-11-15(9-16(27)12-29)28-20-17-8-14(24)6-7-18(17)25-10-19(20)26-21(28)13-4-5-13/h6-8,10,13,15-16,29H,4-5,9,11-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyZSOQJAMEJXZYDH-CVEARBPZSA-N
XLogP4.77
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 178069473) is tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](n2c(C3CC3)nc3cnc4ccc(Br)cc4c32)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZSOQJAMEJXZYDH-CVEARBPZSA-N. The full InChI is InChI=1S/C23H27BrN4O3/c1-23(2,3)31-22(30)27-11-15(9-16(27)12-29)28-20-17-8-14(24)6-7-18(17)25-10-19(20)26-21(28)13-4-5-13/h6-8,10,13,15-16,29H,4-5,9,11-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 487.40 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(8-bromo-2-cyclopropylimidazo[4,5-c]quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 178069473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).