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

C28H39N3O4 — CID 164806923

IUPACtrans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@H](C)C[C@H]3CCCC[C@H]3C(=O)O)c2C1
InChIInChI=1S/C28H39N3O4/c1-18(16-21-10-6-7-11-22(21)27(32)33)31-24-13-12-19-14-15-30(28(34)35-2)17-23(19)25(24)29-26(31)20-8-4-3-5-9-20/h12-13,18,20-22H,3-11,14-17H2,1-2H3,(H,32,33)/t18-,21-,22-/m1/s1
InChIKeyOPZZKIHAIJXJAP-STZQEDGTSA-N
MW481.64 g/mol
LogP6.05
Rot. Bonds5

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

trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid (PubChem CID 164806923) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid
PubChem CID164806923
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametrans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@H](C)C[C@H]3CCCC[C@H]3C(=O)O)c2C1
InChIInChI=1S/C28H39N3O4/c1-18(16-21-10-6-7-11-22(21)27(32)33)31-24-13-12-19-14-15-30(28(34)35-2)17-23(19)25(24)29-26(31)20-8-4-3-5-9-20/h12-13,18,20-22H,3-11,14-17H2,1-2H3,(H,32,33)/t18-,21-,22-/m1/s1
InChIKeyOPZZKIHAIJXJAP-STZQEDGTSA-N
XLogP6.05
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid (CID 164806923) is trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid is COC(=O)N1CCc2ccc3c(nc(C4CCCCC4)n3[C@H](C)C[C@H]3CCCC[C@H]3C(=O)O)c2C1.
What is the InChIKey of trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid?
The InChIKey is OPZZKIHAIJXJAP-STZQEDGTSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18(16-21-10-6-7-11-22(21)27(32)33)31-24-13-12-19-14-15-30(28(34)35-2)17-23(19)25(24)29-26(31)20-8-4-3-5-9-20/h12-13,18,20-22H,3-11,14-17H2,1-2H3,(H,32,33)/t18-,21-,22-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid has a molecular weight of 481.64 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2R)-2-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164806923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).