tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C21H27N5O3 — CID 58440932

IUPACtert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)Nc1cc2n(n1)CCN2c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N5O3/c1-14(27)22-18-13-19-24(10-11-26(19)23-18)16-7-8-17-15(12-16)6-5-9-25(17)20(28)29-21(2,3)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,23,27)
InChIKeyLYEWZJOTGJBNQL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 58440932) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID58440932
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nametert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(=O)Nc1cc2n(n1)CCN2c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C21H27N5O3/c1-14(27)22-18-13-19-24(10-11-26(19)23-18)16-7-8-17-15(12-16)6-5-9-25(17)20(28)29-21(2,3)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,23,27)
InChIKeyLYEWZJOTGJBNQL-UHFFFAOYSA-N
XLogP3.68
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 58440932) is tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(=O)Nc1cc2n(n1)CCN2c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is LYEWZJOTGJBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(27)22-18-13-19-24(10-11-26(19)23-18)16-7-8-17-15(12-16)6-5-9-25(17)20(28)29-21(2,3)4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,23,27).
What are the key properties of tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(6-acetamido-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 58440932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).