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

C27H26N4O2 — CID 135337442

IUPAC1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cnccn12
InChIInChI=1S/C27H26N4O2/c1-3-25(32)30-15-5-4-9-23(30)27-29-26(24-18-28-14-16-31(24)27)20-10-12-21(13-11-20)33-22-8-6-7-19(2)17-22/h3,6-8,10-14,16-18,23H,1,4-5,9,15H2,2H3/t23-/m0/s1
InChIKeyOUCWSWNWPYKSLV-QHCPKHFHSA-N
MW438.53 g/mol
LogP5.74
Rot. Bonds5

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

1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135337442) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID135337442
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cnccn12
InChIInChI=1S/C27H26N4O2/c1-3-25(32)30-15-5-4-9-23(30)27-29-26(24-18-28-14-16-31(24)27)20-10-12-21(13-11-20)33-22-8-6-7-19(2)17-22/h3,6-8,10-14,16-18,23H,1,4-5,9,15H2,2H3/t23-/m0/s1
InChIKeyOUCWSWNWPYKSLV-QHCPKHFHSA-N
XLogP5.74
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 ≤ 55.74
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-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 135337442) is 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(C)c3)cc2)c2cnccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OUCWSWNWPYKSLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-25(32)30-15-5-4-9-23(30)27-29-26(24-18-28-14-16-31(24)27)20-10-12-21(13-11-20)33-22-8-6-7-19(2)17-22/h3,6-8,10-14,16-18,23H,1,4-5,9,15H2,2H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[1-[4-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 438.53 g/mol, XLogP of 5.74, 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-(3-methylphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).