(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol

C19H28N4O4 — CID 155498936

IUPAC(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESCOCCn1nc(Cc2ccc(OC)c(OC)c2)nc1[C@H]1C[C@H](N)[C@@H](O)C1
InChIInChI=1S/C19H28N4O4/c1-25-7-6-23-19(13-10-14(20)15(24)11-13)21-18(22-23)9-12-4-5-16(26-2)17(8-12)27-3/h4-5,8,13-15,24H,6-7,9-11,20H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyFLDGDMSRKYYNKX-KKUMJFAQSA-N
MW376.46 g/mol
LogP1.10
Rot. Bonds8

About (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol

(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol (PubChem CID 155498936) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
PubChem CID155498936
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESCOCCn1nc(Cc2ccc(OC)c(OC)c2)nc1[C@H]1C[C@H](N)[C@@H](O)C1
InChIInChI=1S/C19H28N4O4/c1-25-7-6-23-19(13-10-14(20)15(24)11-13)21-18(22-23)9-12-4-5-16(26-2)17(8-12)27-3/h4-5,8,13-15,24H,6-7,9-11,20H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyFLDGDMSRKYYNKX-KKUMJFAQSA-N
XLogP1.10
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
5-(5-cyclopropyl-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxyethyl)-1,2,4-triazole
CID 146043625
(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155496067
(1R,2R,5S)-2-amino-5-[2-[(4-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol;hydrochloride
CID 155938593
4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 163318432
2-[3-[(3,4-dimethoxyphenyl)methyl]-5-[(1S)-1-(methylamino)ethyl]-1,2,4-triazol-1-yl]ethanol
CID 72908223
(1R,2R,4S)-2-amino-4-[2-(2-fluorophenyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938399
3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
CID 155493685
[5-[(3,4-dimethoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
CID 131901923
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
2-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-6-methylpyrimidin-4-amine
CID 62192255

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol (CID 155498936) is (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol is COCCn1nc(Cc2ccc(OC)c(OC)c2)nc1[C@H]1C[C@H](N)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The InChIKey is FLDGDMSRKYYNKX-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-25-7-6-23-19(13-10-14(20)15(24)11-13)21-18(22-23)9-12-4-5-16(26-2)17(8-12)27-3/h4-5,8,13-15,24H,6-7,9-11,20H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol?
(1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol has a molecular weight of 376.46 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-amino-4-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 155498936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).