8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)

C35H38Br2N6O5 — CID 158407183

IUPAC8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)
SMILESCC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC1CCC(n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)CC1.O=C=O.O=C=O
InChIInChI=1S/C17H18BrN3O.C16H20BrN3.2CO2/c1-10-2-5-12(6-3-10)21-16-13-8-11(18)4-7-14(13)19-9-15(16)20-17(21)22;1-10-2-5-12(6-3-10)20-16-13-8-11(17)4-7-15(13)19-9-14(16)18;2*2-1-3/h4,7-10,12H,2-3,5-6H2,1H3,(H,20,22);4,7-10,12H,2-3,5-6,18H2,1H3,(H,19,20);;
InChIKeyGYVPXMDCVVYTSD-UHFFFAOYSA-N
MW782.53 g/mol
LogP7.79
Rot. Bonds3

About 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)

8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide) (PubChem CID 158407183) has the molecular formula C35H38Br2N6O5 and a molecular weight of 782.53 g/mol. Its IUPAC name is 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide).

Molecular Properties

Compound Name8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)
PubChem CID158407183
Molecular FormulaC35H38Br2N6O5
Molecular Weight782.53 g/mol
Exact Mass780.13
IUPAC Name8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)
SMILESCC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC1CCC(n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)CC1.O=C=O.O=C=O
InChIInChI=1S/C17H18BrN3O.C16H20BrN3.2CO2/c1-10-2-5-12(6-3-10)21-16-13-8-11(18)4-7-14(13)19-9-15(16)20-17(21)22;1-10-2-5-12(6-3-10)20-16-13-8-11(17)4-7-15(13)19-9-14(16)18;2*2-1-3/h4,7-10,12H,2-3,5-6H2,1H3,(H,20,22);4,7-10,12H,2-3,5-6,18H2,1H3,(H,19,20);;
InChIKeyGYVPXMDCVVYTSD-UHFFFAOYSA-N
XLogP7.79
TPSA169.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.53
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)?
The IUPAC name of 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide) (CID 158407183) is 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide).
What is the SMILES notation for 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)?
The canonical SMILES for 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide) is CC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC1CCC(n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)CC1.O=C=O.O=C=O.
What is the InChIKey of 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)?
The InChIKey is GYVPXMDCVVYTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O.C16H20BrN3.2CO2/c1-10-2-5-12(6-3-10)21-16-13-8-11(18)4-7-14(13)19-9-15(16)20-17(21)22;1-10-2-5-12(6-3-10)20-16-13-8-11(17)4-7-15(13)19-9-14(16)18;2*2-1-3/h4,7-10,12H,2-3,5-6H2,1H3,(H,20,22);4,7-10,12H,2-3,5-6,18H2,1H3,(H,19,20);;.
What are the key properties of 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide)?
8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide) has a molecular weight of 782.53 g/mol, XLogP of 7.79, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(4-methylcyclohexyl)-3H-imidazo[4,5-c]quinolin-2-one;6-bromo-4-N-(4-methylcyclohexyl)quinoline-3,4-diamine;bis(carbon dioxide) is sourced from PubChem (CID 158407183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).