but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

C32H40N4O2 — CID 142288978

IUPACbut-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
SMILESC=CC(C)=O.CCCCC(CC(C)CC)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H34N4O.C4H6O/c1-4-6-10-22(19-20(3)5-2)28-31-25(26-27(29)30-17-18-32(26)28)21-13-15-24(16-14-21)33-23-11-8-7-9-12-23;1-3-4(2)5/h7-9,11-18,20,22H,4-6,10,19H2,1-3H3,(H2,29,30);3H,1H2,2H3
InChIKeyVPUMQCISEGHADL-UHFFFAOYSA-N
MW512.70 g/mol
LogP8.24
Rot. Bonds11

About but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 142288978) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Namebut-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID142288978
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Namebut-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
SMILESC=CC(C)=O.CCCCC(CC(C)CC)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C28H34N4O.C4H6O/c1-4-6-10-22(19-20(3)5-2)28-31-25(26-27(29)30-17-18-32(26)28)21-13-15-24(16-14-21)33-23-11-8-7-9-12-23;1-3-4(2)5/h7-9,11-18,20,22H,4-6,10,19H2,1-3H3,(H2,29,30);3H,1H2,2H3
InChIKeyVPUMQCISEGHADL-UHFFFAOYSA-N
XLogP8.24
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (CID 142288978) is but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is C=CC(C)=O.CCCCC(CC(C)CC)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is VPUMQCISEGHADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O.C4H6O/c1-4-6-10-22(19-20(3)5-2)28-31-25(26-27(29)30-17-18-32(26)28)21-13-15-24(16-14-21)33-23-11-8-7-9-12-23;1-3-4(2)5/h7-9,11-18,20,22H,4-6,10,19H2,1-3H3,(H2,29,30);3H,1H2,2H3.
What are the key properties of but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 512.70 g/mol, XLogP of 8.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;3-(3-methylnonan-5-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 142288978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).