2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid

C26H30FN3O5 — CID 66935904

IUPAC2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C26H30FN3O5/c1-16(24(31)32)17-7-10-21(11-8-17)35-26(34)30-13-12-18-14-20(9-6-19(18)15-30)28-25(33)29-23-5-3-2-4-22(23)27/h2-6,9,14,16-17,21H,7-8,10-13,15H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyVJTJORSNJHUNTQ-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.24
Rot. Bonds5

About 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid

2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid (PubChem CID 66935904) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
PubChem CID66935904
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
SMILESCC(C(=O)O)C1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4ccccc4F)ccc3C2)CC1
InChIInChI=1S/C26H30FN3O5/c1-16(24(31)32)17-7-10-21(11-8-17)35-26(34)30-13-12-18-14-20(9-6-19(18)15-30)28-25(33)29-23-5-3-2-4-22(23)27/h2-6,9,14,16-17,21H,7-8,10-13,15H2,1H3,(H,31,32)(H2,28,29,33)
InChIKeyVJTJORSNJHUNTQ-UHFFFAOYSA-N
XLogP5.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[6-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
2-[(1S,3S,4R)-4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-3-methylcyclohexyl]acetic acid
CID 70793710
2-[4-[6-(2-oxo-3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 58138206
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
CID 66935967
2-[4-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 66935844
6-[(2-fluoro-5-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590676
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 66935613
(4-carboxyoxycyclohexyl) 6-[[4-chloro-1-methyl-2-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162560132
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?
The IUPAC name of 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid (CID 66935904) is 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid.
What is the SMILES notation for 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?
The canonical SMILES for 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid is CC(C(=O)O)C1CCC(OC(=O)N2CCc3cc(NC(=O)Nc4ccccc4F)ccc3C2)CC1.
What is the InChIKey of 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?
The InChIKey is VJTJORSNJHUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-16(24(31)32)17-7-10-21(11-8-17)35-26(34)30-13-12-18-14-20(9-6-19(18)15-30)28-25(33)29-23-5-3-2-4-22(23)27/h2-6,9,14,16-17,21H,7-8,10-13,15H2,1H3,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid?
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid has a molecular weight of 483.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid is sourced from PubChem (CID 66935904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).