2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

C21H28N2O2 — CID 155598270

IUPAC2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CCN(CC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C21H28N2O2/c24-20(22-25)18-1-2-19-12-23(4-3-17(19)8-18)13-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-2,8,14-16,25H,3-7,9-13H2,(H,22,24)
InChIKeyRMFYRXOIDKHCMI-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.38
Rot. Bonds3

About 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 155598270) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID155598270
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CCN(CC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C21H28N2O2/c24-20(22-25)18-1-2-19-12-23(4-3-17(19)8-18)13-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-2,8,14-16,25H,3-7,9-13H2,(H,22,24)
InChIKeyRMFYRXOIDKHCMI-UHFFFAOYSA-N
XLogP3.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-8-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598384
2-[(3-amino-2-thionitrosophenyl)methyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 91296232
N-(1-adamantylmethyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 8819245
4-[(1-adamantylmethylamino)methyl]-3-fluoro-N-hydroxybenzamide
CID 135357607
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
(3S)-2-(1-adamantylmethyl)-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171594380
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-(1-adamantylmethyl)naphthalene-2-carboxamide
CID 4284451
N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147372
6-[(2-butan-2-yl-2-azabicyclo[2.1.1]hexan-4-yl)methyl]-N-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-3-carboxamide
CID 170141819
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 138570606
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 155598270) is 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is O=C(NO)c1ccc2c(c1)CCN(CC13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is RMFYRXOIDKHCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(22-25)18-1-2-19-12-23(4-3-17(19)8-18)13-21-9-14-5-15(10-21)7-16(6-14)11-21/h1-2,8,14-16,25H,3-7,9-13H2,(H,22,24).
What are the key properties of 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 155598270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).