(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

C22H28N6O2 — CID 135779745

IUPAC(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
SMILESCOc1cccc(N2CCN(C/C(O)=C(\C#N)c3nnc4n3CCCCC4)CC2)c1
InChIInChI=1S/C22H28N6O2/c1-30-18-7-5-6-17(14-18)27-12-10-26(11-13-27)16-20(29)19(15-23)22-25-24-21-8-3-2-4-9-28(21)22/h5-7,14,29H,2-4,8-13,16H2,1H3/b20-19-
InChIKeyRQPMRVVGILLQDY-VXPUYCOJSA-N
MW408.51 g/mol
LogP2.63
Rot. Bonds5

About (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile

(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile (PubChem CID 135779745) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
PubChem CID135779745
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
SMILESCOc1cccc(N2CCN(C/C(O)=C(\C#N)c3nnc4n3CCCCC4)CC2)c1
InChIInChI=1S/C22H28N6O2/c1-30-18-7-5-6-17(14-18)27-12-10-26(11-13-27)16-20(29)19(15-23)22-25-24-21-8-3-2-4-9-28(21)22/h5-7,14,29H,2-4,8-13,16H2,1H3/b20-19-
InChIKeyRQPMRVVGILLQDY-VXPUYCOJSA-N
XLogP2.63
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile with MolForge

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Related Compounds

3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent-2-enenitrile
CID 3426444
(Z)-3-hydroxy-4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135752793
3-(2-chlorophenyl)-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 4829404
(Z)-3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 135779711
2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanimidamide
CID 43187281
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111290457
(Z)-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135597170
1-(3-methoxyphenyl)azepane
CID 57276431
2-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 3520139
2-[[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 135552931
N-(2-chlorophenyl)-2-[[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl]-methylamino]acetamide
CID 135718324
[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl] pyrrolidine-1-carbodithioate
CID 135769354

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile (CID 135779745) is (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is COc1cccc(N2CCN(C/C(O)=C(\C#N)c3nnc4n3CCCCC4)CC2)c1.
What is the InChIKey of (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
The InChIKey is RQPMRVVGILLQDY-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-30-18-7-5-6-17(14-18)27-12-10-26(11-13-27)16-20(29)19(15-23)22-25-24-21-8-3-2-4-9-28(21)22/h5-7,14,29H,2-4,8-13,16H2,1H3/b20-19-.
What are the key properties of (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile?
(Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile has a molecular weight of 408.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile is sourced from PubChem (CID 135779745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).