2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one

C26H33N3O3 — CID 156730498

IUPAC2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(OC3CCCNC3)cc2CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H33N3O3/c30-22(17-28-12-9-19-4-1-2-5-21(19)16-28)18-29-13-10-20-14-23(7-8-25(20)26(29)31)32-24-6-3-11-27-15-24/h1-2,4-5,7-8,14,22,24,27,30H,3,6,9-13,15-18H2/t22-,24?/m1/s1
InChIKeyIMKXNYVVQARQQM-LETIRJCYSA-N
MW435.57 g/mol
LogP2.23
Rot. Bonds6

About 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one

2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 156730498) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID156730498
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(OC3CCCNC3)cc2CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H33N3O3/c30-22(17-28-12-9-19-4-1-2-5-21(19)16-28)18-29-13-10-20-14-23(7-8-25(20)26(29)31)32-24-6-3-11-27-15-24/h1-2,4-5,7-8,14,22,24,27,30H,3,6,9-13,15-18H2/t22-,24?/m1/s1
InChIKeyIMKXNYVVQARQQM-LETIRJCYSA-N
XLogP2.23
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl] trifluoromethanesulfonate;(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl) trifluoromethanesulfonate
CID 166720574
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 164945226
6-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 175513275
8-(cyclopropylamino)-4-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 156755852
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[8-(3-fluoropiperidin-4-yl)oxy-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-2-ol
CID 175293154
3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175487584
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
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
6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 153342910
4-cyclohexyloxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 147948178
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one (CID 156730498) is 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(OC3CCCNC3)cc2CCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is IMKXNYVVQARQQM-LETIRJCYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-22(17-28-12-9-19-4-1-2-5-21(19)16-28)18-29-13-10-20-14-23(7-8-25(20)26(29)31)32-24-6-3-11-27-15-24/h1-2,4-5,7-8,14,22,24,27,30H,3,6,9-13,15-18H2/t22-,24?/m1/s1.
What are the key properties of 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one?
2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 435.57 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-piperidin-3-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 156730498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).