1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C27H26N4O2 — CID 139465840

IUPAC1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3C)cc2)c2cnccn12
InChIInChI=1S/C27H26N4O2/c1-4-25(32)30-15-6-8-22(30)27-29-26(23-17-28-14-16-31(23)27)20-10-12-21(13-11-20)33-24-9-5-7-18(2)19(24)3/h4-5,7,9-14,16-17,22H,1,6,8,15H2,2-3H3/t22-/m0/s1
InChIKeyADMCZFZVXVCJOO-QFIPXVFZSA-N
MW438.53 g/mol
LogP5.65
Rot. Bonds5

About 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465840) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139465840
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3C)cc2)c2cnccn12
InChIInChI=1S/C27H26N4O2/c1-4-25(32)30-15-6-8-22(30)27-29-26(23-17-28-14-16-31(23)27)20-10-12-21(13-11-20)33-24-9-5-7-18(2)19(24)3/h4-5,7,9-14,16-17,22H,1,6,8,15H2,2-3H3/t22-/m0/s1
InChIKeyADMCZFZVXVCJOO-QFIPXVFZSA-N
XLogP5.65
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-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 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465840) is 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3C)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ADMCZFZVXVCJOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-4-25(32)30-15-6-8-22(30)27-29-26(23-17-28-14-16-31(23)27)20-10-12-21(13-11-20)33-24-9-5-7-18(2)19(24)3/h4-5,7,9-14,16-17,22H,1,6,8,15H2,2-3H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 438.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(2,3-dimethylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).