tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C22H25ClN4O2 — CID 155390796

IUPACtert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C)c1nc2ncc(Cl)cc2[nH]1
InChIInChI=1S/C22H25ClN4O2/c1-13(19-25-17-11-16(23)12-24-20(17)26-19)14-7-8-18-15(10-14)6-5-9-27(18)21(28)29-22(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25,26)
InChIKeyHUGRCLRRKHSPDZ-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.45
Rot. Bonds2

About tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 155390796) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID155390796
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Nametert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C)c1nc2ncc(Cl)cc2[nH]1
InChIInChI=1S/C22H25ClN4O2/c1-13(19-25-17-11-16(23)12-24-20(17)26-19)14-7-8-18-15(10-14)6-5-9-27(18)21(28)29-22(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25,26)
InChIKeyHUGRCLRRKHSPDZ-UHFFFAOYSA-N
XLogP5.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

CID 155738994
CID 155738994
tert-butyl 6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117470874
tert-butyl 6-(4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117488524
tert-butyl 6-(propan-2-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103747948
tert-butyl 6-(4-ethoxy-4-oxobutan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 131724037
cyclopropyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)cyclobutyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 164830709
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
tert-butyl 5-(1-hydroxypropan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 117444696
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487
tert-butyl 5-[hydroxy(methoxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 142313343
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
5-ethoxy-4-ethoxycarbonyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]-5-oxopentanoic acid
CID 23003908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 155390796) is tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C)c1nc2ncc(Cl)cc2[nH]1.
What is the InChIKey of tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HUGRCLRRKHSPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-13(19-25-17-11-16(23)12-24-20(17)26-19)14-7-8-18-15(10-14)6-5-9-27(18)21(28)29-22(2,3)4/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25,26).
What are the key properties of tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 412.92 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 155390796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).