2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H26N4O2 — CID 95897892

IUPAC2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNc1ncccc1CN1CCOC[C@@H]1CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N4O2/c22-21-18(6-3-8-23-21)14-24-10-11-27-15-19(24)12-20(26)25-9-7-16-4-1-2-5-17(16)13-25/h1-6,8,19H,7,9-15H2,(H2,22,23)/t19-/m0/s1
InChIKeyGFBIXKGUFNXAKH-IBGZPJMESA-N
MW366.46 g/mol
LogP1.84
Rot. Bonds4

About 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 95897892) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID95897892
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNc1ncccc1CN1CCOC[C@@H]1CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H26N4O2/c22-21-18(6-3-8-23-21)14-24-10-11-27-15-19(24)12-20(26)25-9-7-16-4-1-2-5-17(16)13-25/h1-6,8,19H,7,9-15H2,(H2,22,23)/t19-/m0/s1
InChIKeyGFBIXKGUFNXAKH-IBGZPJMESA-N
XLogP1.84
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 95862444
2-[4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 56882842
(3S)-2-[(2-amino-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99929515
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
1-phenyl-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]ethanone
CID 86796786
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
CID 171994060
1-[3-[2-oxo-2-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethyl]morpholin-4-yl]prop-2-en-1-one
CID 172887224
2-[4-[[2-(2-phenylethoxy)phenyl]methyl]morpholin-3-yl]acetic acid
CID 56917100

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 95897892) is 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Nc1ncccc1CN1CCOC[C@@H]1CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GFBIXKGUFNXAKH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O2/c22-21-18(6-3-8-23-21)14-24-10-11-27-15-19(24)12-20(26)25-9-7-16-4-1-2-5-17(16)13-25/h1-6,8,19H,7,9-15H2,(H2,22,23)/t19-/m0/s1.
What are the key properties of 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 366.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(2-amino-3-pyridinyl)methyl]morpholin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 95897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).