4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde

C26H33N3O3 — CID 172839394

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCC(O)CC2CN2CCc3ccccc3C2)c(N2CCOCC2)c1
InChIInChI=1S/C26H33N3O3/c30-19-20-5-6-25(26(15-20)28-11-13-32-14-12-28)29-10-8-24(31)16-23(29)18-27-9-7-21-3-1-2-4-22(21)17-27/h1-6,15,19,23-24,31H,7-14,16-18H2
InChIKeyWOZVOGVJAPNUJP-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.72
Rot. Bonds5

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde

4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde (PubChem CID 172839394) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde
PubChem CID172839394
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde
SMILESO=Cc1ccc(N2CCC(O)CC2CN2CCc3ccccc3C2)c(N2CCOCC2)c1
InChIInChI=1S/C26H33N3O3/c30-19-20-5-6-25(26(15-20)28-11-13-32-14-12-28)29-10-8-24(31)16-23(29)18-27-9-7-21-3-1-2-4-22(21)17-27/h1-6,15,19,23-24,31H,7-14,16-18H2
InChIKeyWOZVOGVJAPNUJP-UHFFFAOYSA-N
XLogP2.72
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(morpholin-4-ylmethyl)indolizine-2-carbaldehyde
CID 118572953
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
ethylbenzene;3-fluoro-4-morpholin-4-ylbenzaldehyde;methanol
CID 142383850
2-[[(2S)-oxiran-2-yl]methyl]-3,4-dihydro-1H-isoquinoline;sulfane
CID 161167109
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzaldehyde
CID 63153102
(4-chlorophenyl)-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 141372707
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)-5-[(4-phenylbenzoyl)amino]benzamide
CID 1064004
[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)oxolan-2-yl]methanamine
CID 62423352
3-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)oxan-4-ol
CID 103061636
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 109017784

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde (CID 172839394) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde is O=Cc1ccc(N2CCC(O)CC2CN2CCc3ccccc3C2)c(N2CCOCC2)c1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde?
The InChIKey is WOZVOGVJAPNUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-19-20-5-6-25(26(15-20)28-11-13-32-14-12-28)29-10-8-24(31)16-23(29)18-27-9-7-21-3-1-2-4-22(21)17-27/h1-6,15,19,23-24,31H,7-14,16-18H2.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde?
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde has a molecular weight of 435.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]-3-morpholin-4-ylbenzaldehyde is sourced from PubChem (CID 172839394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).