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

C28H36N6O2 — CID 18665186

IUPAC4-[[[(1R)-2-hydroxy-1-phenylethyl]-methylamino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
SMILESCN(CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C28H36N6O2/c1-32(27(18-35)22-6-3-2-4-7-22)19-28(36)11-14-33(15-12-28)13-5-8-23-17-29-26-10-9-24(16-25(23)26)34-20-30-31-21-34/h2-4,6-7,9-10,16-17,20-21,27,29,35-36H,5,8,11-15,18-19H2,1H3/t27-/m0/s1
InChIKeyPLIJCRCJUMBTHS-MHZLTWQESA-N
MW488.64 g/mol
LogP3.17
Rot. Bonds10

About 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

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 (PubChem CID 18665186) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[(1R)-2-hydroxy-1-phenylethyl]-methylamino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
PubChem CID18665186
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name4-[[[(1R)-2-hydroxy-1-phenylethyl]-methylamino]methyl]-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
SMILESCN(CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
InChIInChI=1S/C28H36N6O2/c1-32(27(18-35)22-6-3-2-4-7-22)19-28(36)11-14-33(15-12-28)13-5-8-23-17-29-26-10-9-24(16-25(23)26)34-20-30-31-21-34/h2-4,6-7,9-10,16-17,20-21,27,29,35-36H,5,8,11-15,18-19H2,1H3/t27-/m0/s1
InChIKeyPLIJCRCJUMBTHS-MHZLTWQESA-N
XLogP3.17
TPSA93.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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-(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
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
(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethanol
CID 10766321
methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 67655103
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-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
CID 70104878
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
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-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10647181

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is PLIJCRCJUMBTHS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H36N6O2/c1-32(27(18-35)22-6-3-2-4-7-22)19-28(36)11-14-33(15-12-28)13-5-8-23-17-29-26-10-9-24(16-25(23)26)34-20-30-31-21-34/h2-4,6-7,9-10,16-17,20-21,27,29,35-36H,5,8,11-15,18-19H2,1H3/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 488.64 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18665186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).