1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol

C25H27N3O3 — CID 70240824

IUPAC1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol
SMILESOC(CCN1CCC(O)(c2cncc3ccccc23)CC1)Oc1cccc2[nH]ccc12
InChIInChI=1S/C25H27N3O3/c29-24(31-23-7-3-6-22-20(23)8-12-27-22)9-13-28-14-10-25(30,11-15-28)21-17-26-16-18-4-1-2-5-19(18)21/h1-8,12,16-17,24,27,29-30H,9-11,13-15H2
InChIKeyLYZOERJUALYOCD-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.79
Rot. Bonds6

About 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol

1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol (PubChem CID 70240824) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol
PubChem CID70240824
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol
SMILESOC(CCN1CCC(O)(c2cncc3ccccc23)CC1)Oc1cccc2[nH]ccc12
InChIInChI=1S/C25H27N3O3/c29-24(31-23-7-3-6-22-20(23)8-12-27-22)9-13-28-14-10-25(30,11-15-28)21-17-26-16-18-4-1-2-5-19(18)21/h1-8,12,16-17,24,27,29-30H,9-11,13-15H2
InChIKeyLYZOERJUALYOCD-UHFFFAOYSA-N
XLogP3.79
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-3-(1-methylindol-4-yl)oxypropyl]-4-quinolin-3-ylpiperidin-4-ol
CID 57168911
(1S)-3-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(1H-indol-4-yloxy)propan-1-ol
CID 142627626
4-(1H-indol-4-yl)-1-propylazepan-4-ol
CID 115351910
1-[(3S)-3-hydroxy-3-phenoxypropyl]-4-quinolin-3-ylpiperidin-4-ol
CID 70242446
4-(4-bromophenyl)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-ol
CID 22867041
1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-(6-propan-2-yloxynaphthalen-2-yl)piperidin-4-ol
CID 67573754
1-[3-hydroxy-3-(3-methoxyphenoxy)propyl]-4-quinolin-3-ylpiperidin-4-ol
CID 56981117
3-chloro-2-(1H-indol-4-yloxy)propan-1-ol
CID 10443669
4-(1H-indol-4-yl)-1-methylazepan-4-ol
CID 115351908
4-isoquinolin-4-yloxepan-4-ol
CID 65079306
1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid
CID 21198015
3-[1-[3-(1H-indol-4-yloxy)propyl]piperidin-4-yl]isoquinoline
CID 141019082

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
The IUPAC name of 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol (CID 70240824) is 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol.
What is the SMILES notation for 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
The canonical SMILES for 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol is OC(CCN1CCC(O)(c2cncc3ccccc23)CC1)Oc1cccc2[nH]ccc12.
What is the InChIKey of 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
The InChIKey is LYZOERJUALYOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-24(31-23-7-3-6-22-20(23)8-12-27-22)9-13-28-14-10-25(30,11-15-28)21-17-26-16-18-4-1-2-5-19(18)21/h1-8,12,16-17,24,27,29-30H,9-11,13-15H2.
What are the key properties of 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol?
1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol has a molecular weight of 417.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-isoquinolin-4-ylpiperidin-4-ol is sourced from PubChem (CID 70240824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).