1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide

C21H32N4O3 — CID 142428223

IUPAC1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H32N4O3/c1-23(2)20(27)17-8-11-25(12-9-17)21(28)22-13-19(26)15-24-10-7-16-5-3-4-6-18(16)14-24/h3-6,17,19,26H,7-15H2,1-2H3,(H,22,28)/t19-/m0/s1
InChIKeyAFRGCGVTMLVORG-IBGZPJMESA-N
MW388.51 g/mol
LogP0.92
Rot. Bonds5

About 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide

1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide (PubChem CID 142428223) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide
PubChem CID142428223
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide
SMILESCN(C)C(=O)C1CCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H32N4O3/c1-23(2)20(27)17-8-11-25(12-9-17)21(28)22-13-19(26)15-24-10-7-16-5-3-4-6-18(16)14-24/h3-6,17,19,26H,7-15H2,1-2H3,(H,22,28)/t19-/m0/s1
InChIKeyAFRGCGVTMLVORG-IBGZPJMESA-N
XLogP0.92
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide with MolForge

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylacetamide
CID 90328755
US11485731, Example 1BU
CID 142428207
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-phenylpropanamide
CID 90328721
2-cyclohexyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 90328754
US11485731, Example 1BF
CID 142428361
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-morpholin-4-yl-1,3-diazinan-4-one
CID 75306072
2-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-oxo-1H-pyridine-4-carboxamide
CID 118554039
US11485731, Example 1AY
CID 142428202
US11485731, Example 1AO
CID 142428206
US11485731, Example 1CO
CID 142428214
US11485731, Example 1U
CID 142428235
US11485731, Example 1AN
CID 142428244

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide (CID 142428223) is 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide is CN(C)C(=O)C1CCN(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide?
The InChIKey is AFRGCGVTMLVORG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N4O3/c1-23(2)20(27)17-8-11-25(12-9-17)21(28)22-13-19(26)15-24-10-7-16-5-3-4-6-18(16)14-24/h3-6,17,19,26H,7-15H2,1-2H3,(H,22,28)/t19-/m0/s1.
What are the key properties of 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide?
1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide has a molecular weight of 388.51 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 142428223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).