2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide

C23H27N3O4 — CID 87188952

IUPAC2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
SMILESO=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)NCc1ccccc1)C2
InChIInChI=1S/C23H27N3O4/c27-22(25-30-21-8-4-5-13-29-21)19-9-10-20-16-26(12-11-18(20)14-19)23(28)24-15-17-6-2-1-3-7-17/h1-3,6-7,9-10,14,21H,4-5,8,11-13,15-16H2,(H,24,28)(H,25,27)
InChIKeyILDZTLKFUAWDGW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.14
Rot. Bonds5

About 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide

2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide (PubChem CID 87188952) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
PubChem CID87188952
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
SMILESO=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)NCc1ccccc1)C2
InChIInChI=1S/C23H27N3O4/c27-22(25-30-21-8-4-5-13-29-21)19-9-10-20-16-26(12-11-18(20)14-19)23(28)24-15-17-6-2-1-3-7-17/h1-3,6-7,9-10,14,21H,4-5,8,11-13,15-16H2,(H,24,28)(H,25,27)
InChIKeyILDZTLKFUAWDGW-UHFFFAOYSA-N
XLogP3.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide with MolForge

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Related Compounds

5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 123685392
2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 86656589
N-benzyl-2-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135359138
N-[[4-(oxan-2-yloxycarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 51130706
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 87189105
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
N-[(2S)-oxan-2-yl]oxy-4-(3-phenylpropanoylamino)benzamide
CID 175242104
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
3-[[(S)-methylsulfinyl]methyl]-N-[(2S)-oxan-2-yl]oxybenzamide
CID 95156522
3-benzamido-4-methyl-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52829145
N-benzyl-4-[[(2S)-oxan-2-yl]methoxy]piperidine-1-carboxamide
CID 97082363

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
The IUPAC name of 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide (CID 87188952) is 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide.
What is the SMILES notation for 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
The canonical SMILES for 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide is O=C(NOC1CCCCO1)c1ccc2c(c1)CCN(C(=O)NCc1ccccc1)C2.
What is the InChIKey of 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
The InChIKey is ILDZTLKFUAWDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-22(25-30-21-8-4-5-13-29-21)19-9-10-20-16-26(12-11-18(20)14-19)23(28)24-15-17-6-2-1-3-7-17/h1-3,6-7,9-10,14,21H,4-5,8,11-13,15-16H2,(H,24,28)(H,25,27).
What are the key properties of 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide?
2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide is sourced from PubChem (CID 87188952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).