tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

C24H28N6O3 — CID 162662197

IUPACtert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
InChIInChI=1S/C24H28N6O3/c1-24(2,3)33-23(32)29-9-7-17(8-10-29)30-21-18-11-15(16-12-26-27-13-16)5-6-19(18)25-14-20(21)28(4)22(30)31/h5-6,11-14,17H,7-10H2,1-4H3,(H,26,27)
InChIKeyMOOMAVLLEFBGBC-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (PubChem CID 162662197) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
PubChem CID162662197
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Nametert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
InChIInChI=1S/C24H28N6O3/c1-24(2,3)33-23(32)29-9-7-17(8-10-29)30-21-18-11-15(16-12-26-27-13-16)5-6-19(18)25-14-20(21)28(4)22(30)31/h5-6,11-14,17H,7-10H2,1-4H3,(H,26,27)
InChIKeyMOOMAVLLEFBGBC-UHFFFAOYSA-N
XLogP3.85
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate (CID 162662197) is tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is Cn1c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21.
What is the InChIKey of tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
The InChIKey is MOOMAVLLEFBGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-24(2,3)33-23(32)29-9-7-17(8-10-29)30-21-18-11-15(16-12-26-27-13-16)5-6-19(18)25-14-20(21)28(4)22(30)31/h5-6,11-14,17H,7-10H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162662197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).