4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

C31H37N8O2+ — CID 90186165

IUPAC4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
SMILESCC(C)c1ccnc(NC(=O)c2ccc(C3=NC(C4CCCN4C(=O)/C=C/CN(C)C)=C4C=NC=C[N+]34N)cc2)c1
InChIInChI=1S/C31H36N8O2/c1-21(2)24-13-14-34-27(19-24)35-31(41)23-11-9-22(10-12-23)30-36-29(26-20-33-15-18-39(26,30)32)25-7-5-17-38(25)28(40)8-6-16-37(3)4/h6,8-15,18-21,25H,5,7,16-17,32H2,1-4H3/p+1/b8-6+
InChIKeyLRCVFEQIAYMLGC-SOFGYWHQSA-O
MW553.69 g/mol
LogP3.78
Rot. Bonds8

About 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide

4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (PubChem CID 90186165) has the molecular formula C31H37N8O2+ and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
PubChem CID90186165
Molecular FormulaC31H37N8O2+
Molecular Weight553.69 g/mol
Exact Mass553.30
IUPAC Name4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
SMILESCC(C)c1ccnc(NC(=O)c2ccc(C3=NC(C4CCCN4C(=O)/C=C/CN(C)C)=C4C=NC=C[N+]34N)cc2)c1
InChIInChI=1S/C31H36N8O2/c1-21(2)24-13-14-34-27(19-24)35-31(41)23-11-9-22(10-12-23)30-36-29(26-20-33-15-18-39(26,30)32)25-7-5-17-38(25)28(40)8-6-16-37(3)4/h6,8-15,18-21,25H,5,7,16-17,32H2,1-4H3/p+1/b8-6+
InChIKeyLRCVFEQIAYMLGC-SOFGYWHQSA-O
XLogP3.78
TPSA116.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide (CID 90186165) is 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is CC(C)c1ccnc(NC(=O)c2ccc(C3=NC(C4CCCN4C(=O)/C=C/CN(C)C)=C4C=NC=C[N+]34N)cc2)c1.
What is the InChIKey of 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
The InChIKey is LRCVFEQIAYMLGC-SOFGYWHQSA-O. The full InChI is InChI=1S/C31H36N8O2/c1-21(2)24-13-14-34-27(19-24)35-31(41)23-11-9-22(10-12-23)30-36-29(26-20-33-15-18-39(26,30)32)25-7-5-17-38(25)28(40)8-6-16-37(3)4/h6,8-15,18-21,25H,5,7,16-17,32H2,1-4H3/p+1/b8-6+.
What are the key properties of 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide?
4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide has a molecular weight of 553.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide is sourced from PubChem (CID 90186165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).