2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid

C26H31FN4O4 — CID 66935967

IUPAC2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
SMILESCN(C(=O)N1CCc2cc(NC(=O)Nc3ccccc3F)ccc2C1)C1CCC(CC(=O)O)CC1
InChIInChI=1S/C26H31FN4O4/c1-30(21-10-6-17(7-11-21)14-24(32)33)26(35)31-13-12-18-15-20(9-8-19(18)16-31)28-25(34)29-23-5-3-2-4-22(23)27/h2-5,8-9,15,17,21H,6-7,10-14,16H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyJANQYIPJWZNJAA-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.91
Rot. Bonds5

About 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid

2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid (PubChem CID 66935967) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
PubChem CID66935967
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid
SMILESCN(C(=O)N1CCc2cc(NC(=O)Nc3ccccc3F)ccc2C1)C1CCC(CC(=O)O)CC1
InChIInChI=1S/C26H31FN4O4/c1-30(21-10-6-17(7-11-21)14-24(32)33)26(35)31-13-12-18-15-20(9-8-19(18)16-31)28-25(34)29-23-5-3-2-4-22(23)27/h2-5,8-9,15,17,21H,6-7,10-14,16H2,1H3,(H,32,33)(H2,28,29,34)
InChIKeyJANQYIPJWZNJAA-UHFFFAOYSA-N
XLogP4.91
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

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-[(2,4-difluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 50992366
2-[4-[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]propanoic acid
CID 66935904
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
6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590679
6-[(2,3,4-trifluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 140590675
2-[4-[6-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxycyclohexyl]acetic acid
CID 66935613
1-(2-formyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-(2,4,5-trifluorophenyl)urea
CID 173032990
6-[(3-ethoxy-2-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 90925343
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-fluorophenyl)urea
CID 110866388
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
CID 4693590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid (CID 66935967) is 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid is CN(C(=O)N1CCc2cc(NC(=O)Nc3ccccc3F)ccc2C1)C1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid?
The InChIKey is JANQYIPJWZNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-30(21-10-6-17(7-11-21)14-24(32)33)26(35)31-13-12-18-15-20(9-8-19(18)16-31)28-25(34)29-23-5-3-2-4-22(23)27/h2-5,8-9,15,17,21H,6-7,10-14,16H2,1H3,(H,32,33)(H2,28,29,34).
What are the key properties of 2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid?
2-[4-[[6-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]cyclohexyl]acetic acid has a molecular weight of 482.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 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]-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 66935967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).