1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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

C52H47ClN8O4 — CID 158562465

IUPAC1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3C)cc2)c2cnccn12.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12
InChIInChI=1S/C27H26N4O2.C25H21ClN4O2/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;1-2-23(31)29-13-6-9-21(29)25-28-24(22-16-27-12-14-30(22)25)19-11-10-18(15-20(19)26)32-17-7-4-3-5-8-17/h4-5,7,9-14,16-17,22H,1,6,8,15H2,2-3H3;2-5,7-8,10-12,14-16,21H,1,6,9,13H2/t22-;21-/m00/s1
InChIKeyHRBBDNQJBCHBHH-RANJIIOLSA-N
MW883.45 g/mol
LogP11.35
Rot. Bonds10

About 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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

1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 158562465) has the molecular formula C52H47ClN8O4 and a molecular weight of 883.45 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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.

Molecular Properties

Compound Name1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 CID158562465
Molecular FormulaC52H47ClN8O4
Molecular Weight883.45 g/mol
Exact Mass882.34
IUPAC Name1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3C)cc2)c2cnccn12.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12
InChIInChI=1S/C27H26N4O2.C25H21ClN4O2/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;1-2-23(31)29-13-6-9-21(29)25-28-24(22-16-27-12-14-30(22)25)19-11-10-18(15-20(19)26)32-17-7-4-3-5-8-17/h4-5,7,9-14,16-17,22H,1,6,8,15H2,2-3H3;2-5,7-8,10-12,14-16,21H,1,6,9,13H2/t22-;21-/m00/s1
InChIKeyHRBBDNQJBCHBHH-RANJIIOLSA-N
XLogP11.35
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.45
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 with MolForge

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Related Compounds

(S)-1-(2-(1-(4-(3-chloro-2-fluorophenoxy)phenyl)-8-methylimidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl)prop-2-en-1-one
CID 135338005
(S)-1-(2-(1-(4-(3-chloro-2-fluorophenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 139465833
(S)-1-(2-(1-(4-(3-chloro-2-fluorophenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl)but-2-yn-1-one
CID 139465861
(S)-1-(2-(1-(4-(3-chloro-2-fluorophenoxy)phenyl)-8-methylimidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl)but-2-yn-1-one
CID 139465863
(S)-1-(2-(1-(4-(3-chloro-2-fluorophenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)but-2-yn-1-one
CID 139465922
(S)-1-(2-(1-(2-chloro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 135337415
(S)-1-(2-(1-(4-(m-tolyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl)prop-2-en-1-one
CID 135337442
(S)-1-(2-(8-methyl-1-(4-(m-tolyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)piperidin-1-yl)prop-2-en-1-one
CID 135337614
(S)-1-(2-(1-(4-(m-tolyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 135338045
(S)-1-(2-(1-(4-(2,3-dimethylphenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 139465840
(S)-1-(2-(1-(4-((3-chlorobenzyl)oxy) phenyl)imidazo[1,5-a] pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 139465866
(S)-1-(2-(1-(4-(3-chlorophenoxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 139465929

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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?
The IUPAC name of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 (CID 158562465) is 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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.
What is the SMILES notation for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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?
The canonical SMILES for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3C)cc2)c2cnccn12.C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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?
The InChIKey is HRBBDNQJBCHBHH-RANJIIOLSA-N. The full InChI is InChI=1S/C27H26N4O2.C25H21ClN4O2/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;1-2-23(31)29-13-6-9-21(29)25-28-24(22-16-27-12-14-30(22)25)19-11-10-18(15-20(19)26)32-17-7-4-3-5-8-17/h4-5,7,9-14,16-17,22H,1,6,8,15H2,2-3H3;2-5,7-8,10-12,14-16,21H,1,6,9,13H2/t22-;21-/m00/s1.
What are the key properties of 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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?
1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 883.45 g/mol, XLogP of 11.35, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-(2-chloro-4-phenoxyphenyl)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 is sourced from PubChem (CID 158562465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).