N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide

C19H23N3O2 — CID 95775673

IUPACN-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide
SMILESCC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc3cnccc23)C1
InChIInChI=1S/C19H23N3O2/c1-2-13-5-3-7-15(11-13)21-18(23)19(24)22-17-8-4-6-14-12-20-10-9-16(14)17/h4,6,8-10,12-13,15H,2-3,5,7,11H2,1H3,(H,21,23)(H,22,24)/t13-,15-/m1/s1
InChIKeyASGXZRSWGNCIDQ-UKRRQHHQSA-N
MW325.41 g/mol
LogP3.26
Rot. Bonds3

About N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide

N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide (PubChem CID 95775673) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide
PubChem CID95775673
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide
SMILESCC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc3cnccc23)C1
InChIInChI=1S/C19H23N3O2/c1-2-13-5-3-7-15(11-13)21-18(23)19(24)22-17-8-4-6-14-12-20-10-9-16(14)17/h4,6,8-10,12-13,15H,2-3,5,7,11H2,1H3,(H,21,23)(H,22,24)/t13-,15-/m1/s1
InChIKeyASGXZRSWGNCIDQ-UKRRQHHQSA-N
XLogP3.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3-ethylcyclohexyl)-isoquinolin-5-ylmethanone
CID 65402119
N-cyclododecyl-N'-naphthalen-1-yloxamide
CID 108517411
N-(3-ethylcyclohexyl)-4-(methylamino)pyridine-3-carboxamide
CID 81244940
N-(4-propylcycloheptyl)isoquinolin-5-amine
CID 65086322
N-(3-ethylcyclohexyl)-3-fluoropyridine-4-carboxamide
CID 115646195
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
CID 95784354
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
3-(ethylamino)-N-isoquinolin-5-ylpropanamide
CID 62831440
2-ethoxy-N-isoquinolin-5-ylacetamide
CID 60719162

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide?
The IUPAC name of N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide (CID 95775673) is N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide.
What is the SMILES notation for N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide?
The canonical SMILES for N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide is CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2cccc3cnccc23)C1.
What is the InChIKey of N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide?
The InChIKey is ASGXZRSWGNCIDQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-2-13-5-3-7-15(11-13)21-18(23)19(24)22-17-8-4-6-14-12-20-10-9-16(14)17/h4,6,8-10,12-13,15H,2-3,5,7,11H2,1H3,(H,21,23)(H,22,24)/t13-,15-/m1/s1.
What are the key properties of N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide?
N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide has a molecular weight of 325.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-ethylcyclohexyl]-N'-isoquinolin-5-yloxamide is sourced from PubChem (CID 95775673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).