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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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).