8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one

C21H21BrN6O3 — CID 59619659

IUPAC8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
SMILESCc1nn(CC(=O)N2CCOCC2)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C21H21BrN6O3/c1-13-18(11-27(24-13)12-19(29)26-5-7-31-8-6-26)28-20-15-9-14(22)3-4-16(15)23-10-17(20)25(2)21(28)30/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyPTQXZRZDYRTBAS-UHFFFAOYSA-N
MW485.34 g/mol
LogP2.00
Rot. Bonds3

About 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one

8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 59619659) has the molecular formula C21H21BrN6O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID59619659
Molecular FormulaC21H21BrN6O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one
SMILESCc1nn(CC(=O)N2CCOCC2)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C21H21BrN6O3/c1-13-18(11-27(24-13)12-19(29)26-5-7-31-8-6-26)28-20-15-9-14(22)3-4-16(15)23-10-17(20)25(2)21(28)30/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyPTQXZRZDYRTBAS-UHFFFAOYSA-N
XLogP2.00
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

US9783527, Example 207
CID 118937587
8-Bromo-1-(6-fluoro-2-methyl-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59612894
8-Bromo-3-methyl-1-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]imidazo[4,5-c]quinolin-2-one
CID 59612954
8-Bromo-1-(2-fluoro-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59612966
8-Bromo-1-(6-fluoro-4-methyl-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59612973
8-Bromo-3-methyl-1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]imidazo[4,5-c]quinolin-2-one
CID 59619903
8-bromo-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118502993
8-bromo-7-fluoro-3-methyl-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118502998
8-Bromo-7-fluoro-3-methyl-1-(oxan-3-yl)imidazo[4,5-c]quinolin-2-one
CID 123686797
8-bromo-1-[(2S)-1,4-dioxan-2-yl]-7-fluoro-3-methylimidazo[4,5-c]quinolin-2-one
CID 149660337
4-methyl-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-3-(6-pyrazolo[1,5-a]pyridin-3-yl-3-pyridinyl)benzimidazol-2-one
CID 172268913
4-methyl-1-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]-3-(6-pyrazolo[1,5-a]pyridin-3-yl-3-pyridinyl)benzimidazol-2-one
CID 172268972

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one (CID 59619659) is 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one is Cc1nn(CC(=O)N2CCOCC2)cc1-n1c(=O)n(C)c2cnc3ccc(Br)cc3c21.
What is the InChIKey of 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is PTQXZRZDYRTBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O3/c1-13-18(11-27(24-13)12-19(29)26-5-7-31-8-6-26)28-20-15-9-14(22)3-4-16(15)23-10-17(20)25(2)21(28)30/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one?
8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 485.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-1-[3-methyl-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 59619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).