4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

C27H29F2N3O5 — CID 164806940

IUPAC4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3Cc3ccc(OC(F)F)cc3)c2C1
InChIInChI=1S/C27H29F2N3O5/c1-36-27(35)31-13-12-17-8-11-22-23(21(17)15-31)30-24(18-4-6-19(7-5-18)25(33)34)32(22)14-16-2-9-20(10-3-16)37-26(28)29/h2-3,8-11,18-19,26H,4-7,12-15H2,1H3,(H,33,34)
InChIKeyMQHHOEHZFDODEV-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.17
Rot. Bonds6

About 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 164806940) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID164806940
Molecular FormulaC27H29F2N3O5
Molecular Weight513.54 g/mol
Exact Mass513.21
IUPAC Name4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3Cc3ccc(OC(F)F)cc3)c2C1
InChIInChI=1S/C27H29F2N3O5/c1-36-27(35)31-13-12-17-8-11-22-23(21(17)15-31)30-24(18-4-6-19(7-5-18)25(33)34)32(22)14-16-2-9-20(10-3-16)37-26(28)29/h2-3,8-11,18-19,26H,4-7,12-15H2,1H3,(H,33,34)
InChIKeyMQHHOEHZFDODEV-UHFFFAOYSA-N
XLogP5.17
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 164806940) is 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3Cc3ccc(OC(F)F)cc3)c2C1.
What is the InChIKey of 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MQHHOEHZFDODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-36-27(35)31-13-12-17-8-11-22-23(21(17)15-31)30-24(18-4-6-19(7-5-18)25(33)34)32(22)14-16-2-9-20(10-3-16)37-26(28)29/h2-3,8-11,18-19,26H,4-7,12-15H2,1H3,(H,33,34).
What are the key properties of 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 513.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(difluoromethoxy)phenyl]methyl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164806940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).