7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide

C21H30N4O4 — CID 164565038

IUPAC7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide
SMILESNC(=O)CCCCCCn1cc(-c2ccc(O[C@@H]3CCCC(CO)O3)cc2)nn1
InChIInChI=1S/C21H30N4O4/c22-20(27)7-3-1-2-4-13-25-14-19(23-24-25)16-9-11-17(12-10-16)28-21-8-5-6-18(15-26)29-21/h9-12,14,18,21,26H,1-8,13,15H2,(H2,22,27)/t18?,21-/m0/s1
InChIKeyDEPXFBUAUYQGBX-ZYZRXSCRSA-N
MW402.50 g/mol
LogP2.65
Rot. Bonds11

About 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide

7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide (PubChem CID 164565038) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide.

Molecular Properties

Compound Name7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide
PubChem CID164565038
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide
SMILESNC(=O)CCCCCCn1cc(-c2ccc(O[C@@H]3CCCC(CO)O3)cc2)nn1
InChIInChI=1S/C21H30N4O4/c22-20(27)7-3-1-2-4-13-25-14-19(23-24-25)16-9-11-17(12-10-16)28-21-8-5-6-18(15-26)29-21/h9-12,14,18,21,26H,1-8,13,15H2,(H2,22,27)/t18?,21-/m0/s1
InChIKeyDEPXFBUAUYQGBX-ZYZRXSCRSA-N
XLogP2.65
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-[(2R)-3-hydroxy-6-methyloxan-2-yl]oxyphenyl]triazol-1-yl]hexanamide
CID 164565007
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
4-[4-(4-propylphenyl)triazol-1-yl]butanamide
CID 137472849
[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate
CID 174206576
N-hydroxy-7-[4-(4-pyridin-4-ylphenyl)triazol-1-yl]heptanamide
CID 44585272
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
CID 54642405
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54643437
(2-phenylphenyl) 7-(4-pyridin-3-yltriazol-1-yl)heptanoate
CID 45483914
3-[2-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]ethylsulfonyl]propanamide
CID 138013726
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
1-[(2R,3S,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54640579
1-[(2S,3R,6R)-6-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propan-2-ylurea
CID 54640580

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide?
The IUPAC name of 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide (CID 164565038) is 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide.
What is the SMILES notation for 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide?
The canonical SMILES for 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide is NC(=O)CCCCCCn1cc(-c2ccc(O[C@@H]3CCCC(CO)O3)cc2)nn1.
What is the InChIKey of 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide?
The InChIKey is DEPXFBUAUYQGBX-ZYZRXSCRSA-N. The full InChI is InChI=1S/C21H30N4O4/c22-20(27)7-3-1-2-4-13-25-14-19(23-24-25)16-9-11-17(12-10-16)28-21-8-5-6-18(15-26)29-21/h9-12,14,18,21,26H,1-8,13,15H2,(H2,22,27)/t18?,21-/m0/s1.
What are the key properties of 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide?
7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide has a molecular weight of 402.50 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide is sourced from PubChem (CID 164565038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).