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

C28H33N3O5 — CID 164806838

IUPAC4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)n3[C@@H](CO)Cc3ccccc3)c2C1
InChIInChI=1S/C28H33N3O5/c1-36-28(35)30-14-13-19-11-12-24-25(23(19)16-30)29-26(20-7-9-21(10-8-20)27(33)34)31(24)22(17-32)15-18-5-3-2-4-6-18/h2-6,11-12,20-22,32H,7-10,13-17H2,1H3,(H,33,34)/t20?,21?,22-/m1/s1
InChIKeyRFQSIRIUJRMMPK-LZBANZJXSA-N
MW491.59 g/mol
LogP4.30
Rot. Bonds6

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

4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 164806838) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid
PubChem CID164806838
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)n3[C@@H](CO)Cc3ccccc3)c2C1
InChIInChI=1S/C28H33N3O5/c1-36-28(35)30-14-13-19-11-12-24-25(23(19)16-30)29-26(20-7-9-21(10-8-20)27(33)34)31(24)22(17-32)15-18-5-3-2-4-6-18/h2-6,11-12,20-22,32H,7-10,13-17H2,1H3,(H,33,34)/t20?,21?,22-/m1/s1
InChIKeyRFQSIRIUJRMMPK-LZBANZJXSA-N
XLogP4.30
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid (CID 164806838) is 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)n3[C@@H](CO)Cc3ccccc3)c2C1.
What is the InChIKey of 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RFQSIRIUJRMMPK-LZBANZJXSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-36-28(35)30-14-13-19-11-12-24-25(23(19)16-30)29-26(20-7-9-21(10-8-20)27(33)34)31(24)22(17-32)15-18-5-3-2-4-6-18/h2-6,11-12,20-22,32H,7-10,13-17H2,1H3,(H,33,34)/t20?,21?,22-/m1/s1.
What are the key properties of 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid?
4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164806838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).