3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

C25H22N6O2S — CID 53257248

IUPAC3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3sccc23)=C1c1nc(N2CCN3CCC[C@@H]3C2)nc2ccccc12
InChIInChI=1S/C25H22N6O2S/c32-22-19(17-12-26-24-15(17)7-11-34-24)20(23(33)29-22)21-16-5-1-2-6-18(16)27-25(28-21)31-10-9-30-8-3-4-14(30)13-31/h1-2,5-7,11-12,14,26H,3-4,8-10,13H2,(H,29,32,33)/t14-/m1/s1
InChIKeyKCCDOEYMQZXKCJ-CQSZACIVSA-N
MW470.56 g/mol
LogP3.02
Rot. Bonds3

About 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (PubChem CID 53257248) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
PubChem CID53257248
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3sccc23)=C1c1nc(N2CCN3CCC[C@@H]3C2)nc2ccccc12
InChIInChI=1S/C25H22N6O2S/c32-22-19(17-12-26-24-15(17)7-11-34-24)20(23(33)29-22)21-16-5-1-2-6-18(16)27-25(28-21)31-10-9-30-8-3-4-14(30)13-31/h1-2,5-7,11-12,14,26H,3-4,8-10,13H2,(H,29,32,33)/t14-/m1/s1
InChIKeyKCCDOEYMQZXKCJ-CQSZACIVSA-N
XLogP3.02
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (CID 53257248) is 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c[nH]c3sccc23)=C1c1nc(N2CCN3CCC[C@@H]3C2)nc2ccccc12.
What is the InChIKey of 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The InChIKey is KCCDOEYMQZXKCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22N6O2S/c32-22-19(17-12-26-24-15(17)7-11-34-24)20(23(33)29-22)21-16-5-1-2-6-18(16)27-25(28-21)31-10-9-30-8-3-4-14(30)13-31/h1-2,5-7,11-12,14,26H,3-4,8-10,13H2,(H,29,32,33)/t14-/m1/s1.
What are the key properties of 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione has a molecular weight of 470.56 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 53257248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).