4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C19H24N2O5 — CID 122024527

IUPAC4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cccc2c1CCN(C(=O)NC1CCC(C(=O)O)CC1)C2
InChIInChI=1S/C19H24N2O5/c1-26-18(24)16-4-2-3-13-11-21(10-9-15(13)16)19(25)20-14-7-5-12(6-8-14)17(22)23/h2-4,12,14H,5-11H2,1H3,(H,20,25)(H,22,23)
InChIKeyGKNXEKNAKKCVMU-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.18
Rot. Bonds3

About 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122024527) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122024527
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cccc2c1CCN(C(=O)NC1CCC(C(=O)O)CC1)C2
InChIInChI=1S/C19H24N2O5/c1-26-18(24)16-4-2-3-13-11-21(10-9-15(13)16)19(25)20-14-7-5-12(6-8-14)17(22)23/h2-4,12,14H,5-11H2,1H3,(H,20,25)(H,22,23)
InChIKeyGKNXEKNAKKCVMU-UHFFFAOYSA-N
XLogP2.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026384
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905
4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023780
4-[(4,4-dimethyl-1,3-dihydroisoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023627
4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023616
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97349930
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
methyl 2-(5-propan-2-yl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 136557671
2-(but-3-yn-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114418454
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-O-tert-butyl 8-O-methyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 118798471

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122024527) is 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid is COC(=O)c1cccc2c1CCN(C(=O)NC1CCC(C(=O)O)CC1)C2.
What is the InChIKey of 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is GKNXEKNAKKCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-26-18(24)16-4-2-3-13-11-21(10-9-15(13)16)19(25)20-14-7-5-12(6-8-14)17(22)23/h2-4,12,14H,5-11H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).