3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

C26H30N4O3 — CID 67089750

IUPAC3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESC[C@H]1CN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2)CCN1C(=O)CC(C)(C)O
InChIInChI=1S/C26H30N4O3/c1-18-17-29(14-15-30(18)24(31)16-26(2,3)33)25(32)20-11-8-19(9-12-20)10-13-23-21-6-4-5-7-22(21)27-28-23/h4-13,18,33H,14-17H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyCGLYVRCXKDWSLR-SFHVURJKSA-N
MW446.55 g/mol
LogP3.57
Rot. Bonds5

About 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 67089750) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID67089750
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESC[C@H]1CN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2)CCN1C(=O)CC(C)(C)O
InChIInChI=1S/C26H30N4O3/c1-18-17-29(14-15-30(18)24(31)16-26(2,3)33)25(32)20-11-8-19(9-12-20)10-13-23-21-6-4-5-7-22(21)27-28-23/h4-13,18,33H,14-17H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyCGLYVRCXKDWSLR-SFHVURJKSA-N
XLogP3.57
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (CID 67089750) is 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is C[C@H]1CN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)cc2)CCN1C(=O)CC(C)(C)O.
What is the InChIKey of 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is CGLYVRCXKDWSLR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-17-29(14-15-30(18)24(31)16-26(2,3)33)25(32)20-11-8-19(9-12-20)10-13-23-21-6-4-5-7-22(21)27-28-23/h4-13,18,33H,14-17H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?
3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 446.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 67089750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).