1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone

C23H29N3O3 — CID 89104174

IUPAC1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone
SMILESCCc1ccccc1C1c2ccccc2CCN1C(=O)CNC[C@@H](COC)N=O
InChIInChI=1S/C23H29N3O3/c1-3-17-8-4-6-10-20(17)23-21-11-7-5-9-18(21)12-13-26(23)22(27)15-24-14-19(25-28)16-29-2/h4-11,19,23-24H,3,12-16H2,1-2H3/t19-,23?/m0/s1
InChIKeyQQSRLYHSIXITDA-HSTJUUNISA-N
MW395.50 g/mol
LogP3.09
Rot. Bonds9

About 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone

1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone (PubChem CID 89104174) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone.

Molecular Properties

Compound Name1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone
PubChem CID89104174
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone
SMILESCCc1ccccc1C1c2ccccc2CCN1C(=O)CNC[C@@H](COC)N=O
InChIInChI=1S/C23H29N3O3/c1-3-17-8-4-6-10-20(17)23-21-11-7-5-9-18(21)12-13-26(23)22(27)15-24-14-19(25-28)16-29-2/h4-11,19,23-24H,3,12-16H2,1-2H3/t19-,23?/m0/s1
InChIKeyQQSRLYHSIXITDA-HSTJUUNISA-N
XLogP3.09
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone?
The IUPAC name of 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone (CID 89104174) is 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone.
What is the SMILES notation for 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone?
The canonical SMILES for 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone is CCc1ccccc1C1c2ccccc2CCN1C(=O)CNC[C@@H](COC)N=O.
What is the InChIKey of 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone?
The InChIKey is QQSRLYHSIXITDA-HSTJUUNISA-N. The full InChI is InChI=1S/C23H29N3O3/c1-3-17-8-4-6-10-20(17)23-21-11-7-5-9-18(21)12-13-26(23)22(27)15-24-14-19(25-28)16-29-2/h4-11,19,23-24H,3,12-16H2,1-2H3/t19-,23?/m0/s1.
What are the key properties of 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone?
1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone has a molecular weight of 395.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone is sourced from PubChem (CID 89104174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).