4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

C29H38F3N3O5 — CID 164806807

IUPAC4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3[C@@H](C)CC3CCC(OC(F)(F)F)CC3)c2C1
InChIInChI=1S/C29H38F3N3O5/c1-17(15-18-3-10-22(11-4-18)40-29(30,31)32)35-24-12-9-19-13-14-34(28(38)39-2)16-23(19)25(24)33-26(35)20-5-7-21(8-6-20)27(36)37/h9,12,17-18,20-22H,3-8,10-11,13-16H2,1-2H3,(H,36,37)/t17-,18?,20?,21?,22?/m0/s1
InChIKeyHFJGMALBKCVQPQ-AFPCFGBQSA-N
MW565.63 g/mol
LogP6.57
Rot. Bonds6

About 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid

4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 164806807) has the molecular formula C29H38F3N3O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID164806807
Molecular FormulaC29H38F3N3O5
Molecular Weight565.63 g/mol
Exact Mass565.28
IUPAC Name4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCC(C(=O)O)CC4)n3[C@@H](C)CC3CCC(OC(F)(F)F)CC3)c2C1
InChIInChI=1S/C29H38F3N3O5/c1-17(15-18-3-10-22(11-4-18)40-29(30,31)32)35-24-12-9-19-13-14-34(28(38)39-2)16-23(19)25(24)33-26(35)20-5-7-21(8-6-20)27(36)37/h9,12,17-18,20-22H,3-8,10-11,13-16H2,1-2H3,(H,36,37)/t17-,18?,20?,21?,22?/m0/s1
InChIKeyHFJGMALBKCVQPQ-AFPCFGBQSA-N
XLogP6.57
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 164806807) is 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-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)n3[C@@H](C)CC3CCC(OC(F)(F)F)CC3)c2C1.
What is the InChIKey of 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HFJGMALBKCVQPQ-AFPCFGBQSA-N. The full InChI is InChI=1S/C29H38F3N3O5/c1-17(15-18-3-10-22(11-4-18)40-29(30,31)32)35-24-12-9-19-13-14-34(28(38)39-2)16-23(19)25(24)33-26(35)20-5-7-21(8-6-20)27(36)37/h9,12,17-18,20-22H,3-8,10-11,13-16H2,1-2H3,(H,36,37)/t17-,18?,20?,21?,22?/m0/s1.
What are the key properties of 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 565.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxycarbonyl-3-[(2S)-1-[4-(trifluoromethoxy)cyclohexyl]propan-2-yl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164806807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).