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

C26H23ClN4O2 — CID 139465866

IUPAC1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)c2cnccn12
InChIInChI=1S/C26H23ClN4O2/c1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-8-10-21(11-9-19)33-17-18-5-3-6-20(27)15-18/h2-3,5-6,8-12,14-16,22H,1,4,7,13,17H2/t22-/m0/s1
InChIKeyDYQBGWASCMBAGJ-QFIPXVFZSA-N
MW458.95 g/mol
LogP5.48
Rot. Bonds6

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

1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 139465866) has the molecular formula C26H23ClN4O2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID139465866
Molecular FormulaC26H23ClN4O2
Molecular Weight458.95 g/mol
Exact Mass458.15
IUPAC Name1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(Cl)c3)cc2)c2cnccn12
InChIInChI=1S/C26H23ClN4O2/c1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-8-10-21(11-9-19)33-17-18-5-3-6-20(27)15-18/h2-3,5-6,8-12,14-16,22H,1,4,7,13,17H2/t22-/m0/s1
InChIKeyDYQBGWASCMBAGJ-QFIPXVFZSA-N
XLogP5.48
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 130203720
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CID 24945828
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CID 24895169
CID 24895169
CID 24944913
CID 24944913
CID 168289645
CID 168289645
CID 9807361
CID 9807361
CID 11442386
CID 11442386
CID 24895171
CID 24895171
CID 44427168
CID 44427168
CID 44438839
CID 44438839
CID 44438864
CID 44438864
CID 44438867
CID 44438867

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]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-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 139465866) is 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]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-[(3-chlorophenyl)methoxy]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-[(3-chlorophenyl)methoxy]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(OCc3cccc(Cl)c3)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DYQBGWASCMBAGJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23ClN4O2/c1-2-24(32)30-13-4-7-22(30)26-29-25(23-16-28-12-14-31(23)26)19-8-10-21(11-9-19)33-17-18-5-3-6-20(27)15-18/h2-3,5-6,8-12,14-16,22H,1,4,7,13,17H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 458.95 g/mol, XLogP of 5.48, 6 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-[(3-chlorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139465866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).