2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C18H25N3O3 — CID 154080168

IUPAC2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNCC1CCC(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)CC1
InChIInChI=1S/C18H25N3O3/c19-10-12-1-3-14(4-2-12)18(23)21-8-7-13-5-6-15(17(22)20-24)9-16(13)11-21/h5-6,9,12,14,24H,1-4,7-8,10-11,19H2,(H,20,22)
InChIKeyOKTHLOQEIZWEIZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.46
Rot. Bonds3

About 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 154080168) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID154080168
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNCC1CCC(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)CC1
InChIInChI=1S/C18H25N3O3/c19-10-12-1-3-14(4-2-12)18(23)21-8-7-13-5-6-15(17(22)20-24)9-16(13)11-21/h5-6,9,12,14,24H,1-4,7-8,10-11,19H2,(H,20,22)
InChIKeyOKTHLOQEIZWEIZ-UHFFFAOYSA-N
XLogP1.46
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
3,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943514
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-yloxybenzamide
CID 16943470
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propane-2-sulfonamide
CID 16944218

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 154080168) is 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is NCC1CCC(C(=O)N2CCc3ccc(C(=O)NO)cc3C2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is OKTHLOQEIZWEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c19-10-12-1-3-14(4-2-12)18(23)21-8-7-13-5-6-15(17(22)20-24)9-16(13)11-21/h5-6,9,12,14,24H,1-4,7-8,10-11,19H2,(H,20,22).
What are the key properties of 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 154080168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).