4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H29N5O4 — CID 174213074

IUPAC4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4cccc(C#N)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C
InChIInChI=1S/C27H29N5O4/c1-16-6-11-21-22(31(16)27(35)36-2)12-13-23-24(21)30-26(29-19-5-3-4-17(14-19)15-28)32(23)20-9-7-18(8-10-20)25(33)34/h3-5,12-14,16,18,20H,6-11H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyWFBXRHXEDPUNER-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.37
Rot. Bonds4

About 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174213074) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174213074
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Nc4cccc(C#N)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C
InChIInChI=1S/C27H29N5O4/c1-16-6-11-21-22(31(16)27(35)36-2)12-13-23-24(21)30-26(29-19-5-3-4-17(14-19)15-28)32(23)20-9-7-18(8-10-20)25(33)34/h3-5,12-14,16,18,20H,6-11H2,1-2H3,(H,29,30)(H,33,34)
InChIKeyWFBXRHXEDPUNER-UHFFFAOYSA-N
XLogP5.37
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174213074) is 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4cccc(C#N)c4)n3C3CCC(C(=O)O)CC3)c2CCC1C.
What is the InChIKey of 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WFBXRHXEDPUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-16-6-11-21-22(31(16)27(35)36-2)12-13-23-24(21)30-26(29-19-5-3-4-17(14-19)15-28)32(23)20-9-7-18(8-10-20)25(33)34/h3-5,12-14,16,18,20H,6-11H2,1-2H3,(H,29,30)(H,33,34).
What are the key properties of 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanoanilino)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174213074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).