[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

C21H29N5O3 — CID 42247558

IUPAC[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(O)c1
InChIInChI=1S/C21H29N5O3/c1-29-18-8-7-16(20(27)12-18)13-24-9-5-6-17(14-24)26-15-19(22-23-26)21(28)25-10-3-2-4-11-25/h7-8,12,15,17,27H,2-6,9-11,13-14H2,1H3/t17-/m0/s1
InChIKeyNNVHJQAHOMSYHP-KRWDZBQOSA-N
MW399.50 g/mol
LogP2.46
Rot. Bonds5

About [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone

[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 42247558) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
PubChem CID42247558
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(O)c1
InChIInChI=1S/C21H29N5O3/c1-29-18-8-7-16(20(27)12-18)13-24-9-5-6-17(14-24)26-15-19(22-23-26)21(28)25-10-3-2-4-11-25/h7-8,12,15,17,27H,2-6,9-11,13-14H2,1H3/t17-/m0/s1
InChIKeyNNVHJQAHOMSYHP-KRWDZBQOSA-N
XLogP2.46
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 45250697
piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
[1-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 26351120
[1-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42272938
N,N-diethyl-1-[(3S)-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxamide
CID 26358274
[1-[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45240301
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
[1-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-morpholin-4-ylmethanone
CID 42500161
[1-[1-(3-phenylpropyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45216946
[1-[1-(3-phenylprop-2-enyl)piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 74780580

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone (CID 42247558) is [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is COc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(O)c1.
What is the InChIKey of [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
The InChIKey is NNVHJQAHOMSYHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-29-18-8-7-16(20(27)12-18)13-24-9-5-6-17(14-24)26-15-19(22-23-26)21(28)25-10-3-2-4-11-25/h7-8,12,15,17,27H,2-6,9-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone?
[1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone has a molecular weight of 399.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42247558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).