1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

C28H27N5O2 — CID 118356671

IUPAC1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CC(c3ncc4c(N)nc(-c5ccc(Oc6ccccc6)cc5)cn34)CC2C1
InChIInChI=1S/C28H27N5O2/c1-2-26(34)32-15-20-12-19(13-21(20)16-32)28-30-14-25-27(29)31-24(17-33(25)28)18-8-10-23(11-9-18)35-22-6-4-3-5-7-22/h2-11,14,17,19-21H,1,12-13,15-16H2,(H2,29,31)
InChIKeyMHBUOGUAFDRMNT-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.91
Rot. Bonds5

About 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (PubChem CID 118356671) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
PubChem CID118356671
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CC(c3ncc4c(N)nc(-c5ccc(Oc6ccccc6)cc5)cn34)CC2C1
InChIInChI=1S/C28H27N5O2/c1-2-26(34)32-15-20-12-19(13-21(20)16-32)28-30-14-25-27(29)31-24(17-33(25)28)18-8-10-23(11-9-18)35-22-6-4-3-5-7-22/h2-11,14,17,19-21H,1,12-13,15-16H2,(H2,29,31)
InChIKeyMHBUOGUAFDRMNT-UHFFFAOYSA-N
XLogP4.91
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.91
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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Related Compounds

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CID 167595271
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CID 134264899
1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
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CID 118038190
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1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-[4-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperidin-1-yl]prop-2-en-1-one
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CID 90751764

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (CID 118356671) is 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2CC(c3ncc4c(N)nc(-c5ccc(Oc6ccccc6)cc5)cn34)CC2C1.
What is the InChIKey of 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is MHBUOGUAFDRMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-2-26(34)32-15-20-12-19(13-21(20)16-32)28-30-14-25-27(29)31-24(17-33(25)28)18-8-10-23(11-9-18)35-22-6-4-3-5-7-22/h2-11,14,17,19-21H,1,12-13,15-16H2,(H2,29,31).
What are the key properties of 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 465.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[8-amino-6-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 118356671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).