2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one

C25H31N3O3 — CID 139467710

IUPAC2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(N[C@H]3CCOC3)ccc2CCN1C[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O3/c29-23(15-27-10-7-18-3-1-2-4-20(18)14-27)16-28-11-8-19-5-6-21(13-24(19)25(28)30)26-22-9-12-31-17-22/h1-6,13,22-23,26,29H,7-12,14-17H2/t22-,23-/m0/s1
InChIKeyAXNPVVJPGIMOGK-GOTSBHOMSA-N
MW421.54 g/mol
LogP2.30
Rot. Bonds6

About 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one

2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one (PubChem CID 139467710) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
PubChem CID139467710
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(N[C@H]3CCOC3)ccc2CCN1C[C@@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3O3/c29-23(15-27-10-7-18-3-1-2-4-20(18)14-27)16-28-11-8-19-5-6-21(13-24(19)25(28)30)26-22-9-12-31-17-22/h1-6,13,22-23,26,29H,7-12,14-17H2/t22-,23-/m0/s1
InChIKeyAXNPVVJPGIMOGK-GOTSBHOMSA-N
XLogP2.30
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;(3S)-oxolan-3-amine
CID 159913643
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(6-ethylspiro[3.3]heptan-2-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483847
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-3,4-dihydroisoquinolin-1-one
CID 139468047
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-(methylamino)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139483825
7-[(1-acetylpiperidin-4-yl)amino]-4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-9-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139468015
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]spiro[3H-isoquinoline-4,1'-cyclobutane]-1-one
CID 155454407
CID 163883246
CID 163883246
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-methyl-3-(oxetan-3-ylamino)-7,8-dihydro-1,6-naphthyridin-5-one
CID 155425634
potassium;4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-oxo-2,3-dihydro-1,4-benzoxazepine-8-carboxylic acid;hydride
CID 174057572
4-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[(1-methylpyrazol-4-yl)amino]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 155410540

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one (CID 139467710) is 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one is O=C1c2cc(N[C@H]3CCOC3)ccc2CCN1C[C@@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one?
The InChIKey is AXNPVVJPGIMOGK-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-23(15-27-10-7-18-3-1-2-4-20(18)14-27)16-28-11-8-19-5-6-21(13-24(19)25(28)30)26-22-9-12-31-17-22/h1-6,13,22-23,26,29H,7-12,14-17H2/t22-,23-/m0/s1.
What are the key properties of 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one?
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one has a molecular weight of 421.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 139467710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).