4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol

C28H34N6O — CID 54080331

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
SMILESOC1(CN2CCc3ccccc3C2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C28H34N6O/c35-28(19-33-13-9-22-4-1-2-5-24(22)18-33)10-14-32(15-11-28)12-3-6-23-17-29-27-8-7-25(16-26(23)27)34-20-30-31-21-34/h1-2,4-5,7-8,16-17,20-21,29,35H,3,6,9-15,18-19H2
InChIKeyMMQLRSADJGIZEN-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.57
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol (PubChem CID 54080331) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
PubChem CID54080331
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
SMILESOC1(CN2CCc3ccccc3C2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C28H34N6O/c35-28(19-33-13-9-22-4-1-2-5-24(22)18-33)10-14-32(15-11-28)12-3-6-23-17-29-27-8-7-25(16-26(23)27)34-20-30-31-21-34/h1-2,4-5,7-8,16-17,20-21,29,35H,3,6,9-15,18-19H2
InChIKeyMMQLRSADJGIZEN-UHFFFAOYSA-N
XLogP3.57
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol with MolForge

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Related Compounds

4-[[methyl(2-methylpropyl)amino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 10477461
4-[[[(1R)-2-hydroxy-1-phenylethyl]-methylamino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 18665186
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine
CID 69101528
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10647181
3-[3-[4-fluoro-4-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794720
3-[3-[4-[(4-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 18794724
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid
CID 18791733
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone
CID 18791180
N,N-dimethyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetamide
CID 10719202

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol (CID 54080331) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol is OC1(CN2CCc3ccccc3C2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol?
The InChIKey is MMQLRSADJGIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c35-28(19-33-13-9-22-4-1-2-5-24(22)18-33)10-14-32(15-11-28)12-3-6-23-17-29-27-8-7-25(16-26(23)27)34-20-30-31-21-34/h1-2,4-5,7-8,16-17,20-21,29,35H,3,6,9-15,18-19H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol has a molecular weight of 470.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol is sourced from PubChem (CID 54080331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).