1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone

C20H30N2O2 — CID 59396449

IUPAC1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESC[C@@H](O)CNCC(=O)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIInChI=1S/C20H30N2O2/c1-15(23)13-21-14-19(24)22-12-11-16-7-5-6-10-18(16)20(22)17-8-3-2-4-9-17/h5-7,10,15,17,20-21,23H,2-4,8-9,11-14H2,1H3/t15-,20+/m1/s1
InChIKeyHCWHAVFOTAUDFG-QRWLVFNGSA-N
MW330.47 g/mol
LogP2.66
Rot. Bonds5

About 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone

1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone (PubChem CID 59396449) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
PubChem CID59396449
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
SMILESC[C@@H](O)CNCC(=O)N1CCc2ccccc2[C@@H]1C1CCCCC1
InChIInChI=1S/C20H30N2O2/c1-15(23)13-21-14-19(24)22-12-11-16-7-5-6-10-18(16)20(22)17-8-3-2-4-9-17/h5-7,10,15,17,20-21,23H,2-4,8-9,11-14H2,1H3/t15-,20+/m1/s1
InChIKeyHCWHAVFOTAUDFG-QRWLVFNGSA-N
XLogP2.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The IUPAC name of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone (CID 59396449) is 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone is C[C@@H](O)CNCC(=O)N1CCc2ccccc2[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
The InChIKey is HCWHAVFOTAUDFG-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15(23)13-21-14-19(24)22-12-11-16-7-5-6-10-18(16)20(22)17-8-3-2-4-9-17/h5-7,10,15,17,20-21,23H,2-4,8-9,11-14H2,1H3/t15-,20+/m1/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone?
1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone is sourced from PubChem (CID 59396449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).