[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

C27H33N5O2 — CID 157309554

IUPAC[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)c1C
InChIInChI=1S/C27H33N5O2/c1-17-6-5-7-23(18(17)2)19(3)28-26-25-14-22(8-9-24(25)20(4)29-30-26)31-10-12-32(13-11-31)27(33)21-15-34-16-21/h5-9,14,19,21H,10-13,15-16H2,1-4H3,(H,28,30)/t19-/m1/s1
InChIKeyUZVDAAGOGZMFKK-LJQANCHMSA-N
MW459.59 g/mol
LogP4.02
Rot. Bonds5

About [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone

[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 157309554) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
PubChem CID157309554
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)c1C
InChIInChI=1S/C27H33N5O2/c1-17-6-5-7-23(18(17)2)19(3)28-26-25-14-22(8-9-24(25)20(4)29-30-26)31-10-12-32(13-11-31)27(33)21-15-34-16-21/h5-9,14,19,21H,10-13,15-16H2,1-4H3,(H,28,30)/t19-/m1/s1
InChIKeyUZVDAAGOGZMFKK-LJQANCHMSA-N
XLogP4.02
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone 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 [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The IUPAC name of [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone (CID 157309554) is [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone.
What is the SMILES notation for [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The canonical SMILES for [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)c1C.
What is the InChIKey of [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
The InChIKey is UZVDAAGOGZMFKK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-17-6-5-7-23(18(17)2)19(3)28-26-25-14-22(8-9-24(25)20(4)29-30-26)31-10-12-32(13-11-31)27(33)21-15-34-16-21/h5-9,14,19,21H,10-13,15-16H2,1-4H3,(H,28,30)/t19-/m1/s1.
What are the key properties of [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone?
[4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 459.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 157309554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).