2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid

C21H22N2O3 — CID 167824202

IUPAC2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cccc2cnccc12
InChIInChI=1S/C21H22N2O3/c24-19(18-3-1-2-14-11-22-5-4-17(14)18)23-21(20(25)26)15-7-12-6-13(9-15)10-16(21)8-12/h1-5,11-13,15-16H,6-10H2,(H,23,24)(H,25,26)
InChIKeyYDBDDTILNRUSQO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.24
Rot. Bonds3

About 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid

2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid (PubChem CID 167824202) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid
PubChem CID167824202
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cccc2cnccc12
InChIInChI=1S/C21H22N2O3/c24-19(18-3-1-2-14-11-22-5-4-17(14)18)23-21(20(25)26)15-7-12-6-13(9-15)10-16(21)8-12/h1-5,11-13,15-16H,6-10H2,(H,23,24)(H,25,26)
InChIKeyYDBDDTILNRUSQO-UHFFFAOYSA-N
XLogP3.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-5-yl-(2-phenylcyclopropyl)methanone
CID 114970918
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
N-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]isoquinoline-5-carboxamide
CID 158403955
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide
CID 146198224
N-[3-(naphthalene-1-carbonylamino)-1-adamantyl]naphthalene-1-carboxamide
CID 170205515
(4-aminophenyl)-isoquinolin-5-ylmethanone
CID 116548861
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474
(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
CID 167876887
[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
CID 123919878
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756
3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790511
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid?
The IUPAC name of 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid (CID 167824202) is 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid.
What is the SMILES notation for 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid?
The canonical SMILES for 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cccc2cnccc12.
What is the InChIKey of 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid?
The InChIKey is YDBDDTILNRUSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-19(18-3-1-2-14-11-22-5-4-17(14)18)23-21(20(25)26)15-7-12-6-13(9-15)10-16(21)8-12/h1-5,11-13,15-16H,6-10H2,(H,23,24)(H,25,26).
What are the key properties of 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid?
2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinoline-5-carbonylamino)adamantane-2-carboxylic acid is sourced from PubChem (CID 167824202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).