4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide

C32H35N7O2 — CID 118356761

IUPAC4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
SMILESCN(C)C/C=C/C(=O)N1CC2CC(c3nc(-c4ccc(C(=O)Nc5ccccc5)cc4)c4c(N)nccn34)CC2C1
InChIInChI=1S/C32H35N7O2/c1-37(2)15-6-9-27(40)38-19-24-17-23(18-25(24)20-38)31-36-28(29-30(33)34-14-16-39(29)31)21-10-12-22(13-11-21)32(41)35-26-7-4-3-5-8-26/h3-14,16,23-25H,15,17-20H2,1-2H3,(H2,33,34)(H,35,41)/b9-6+
InChIKeyNXTWUWSPGDJPOC-RMKNXTFCSA-N
MW549.68 g/mol
LogP4.30
Rot. Bonds7

About 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide

4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide (PubChem CID 118356761) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
PubChem CID118356761
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
SMILESCN(C)C/C=C/C(=O)N1CC2CC(c3nc(-c4ccc(C(=O)Nc5ccccc5)cc4)c4c(N)nccn34)CC2C1
InChIInChI=1S/C32H35N7O2/c1-37(2)15-6-9-27(40)38-19-24-17-23(18-25(24)20-38)31-36-28(29-30(33)34-14-16-39(29)31)21-10-12-22(13-11-21)32(41)35-26-7-4-3-5-8-26/h3-14,16,23-25H,15,17-20H2,1-2H3,(H2,33,34)(H,35,41)/b9-6+
InChIKeyNXTWUWSPGDJPOC-RMKNXTFCSA-N
XLogP4.30
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide with MolForge

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Related Compounds

4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide
CID 154170140
4-[3-[(2S,3aR,6aS)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-2-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146508336
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide
CID 90186243
3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-thiophen-2-ylphenyl)benzamide
CID 151334571
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195
[4-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-phenylmethanone
CID 44539284
4-[8-amino-3-[(3R,6S)-1-(2-cyclopropylacetyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71223170
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
CID 165008323
3-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-benzothiazol-2-yl)benzamide
CID 151683254
4-[8-amino-3-[1-(2,2-difluorobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71222879
1-[3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 175922839
4-(8-amino-3-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-(5-methyl-2-pyridinyl)benzamide;ethane
CID 145306186

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide?
The IUPAC name of 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide (CID 118356761) is 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide is CN(C)C/C=C/C(=O)N1CC2CC(c3nc(-c4ccc(C(=O)Nc5ccccc5)cc4)c4c(N)nccn34)CC2C1.
What is the InChIKey of 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide?
The InChIKey is NXTWUWSPGDJPOC-RMKNXTFCSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-37(2)15-6-9-27(40)38-19-24-17-23(18-25(24)20-38)31-36-28(29-30(33)34-14-16-39(29)31)21-10-12-22(13-11-21)32(41)35-26-7-4-3-5-8-26/h3-14,16,23-25H,15,17-20H2,1-2H3,(H2,33,34)(H,35,41)/b9-6+.
What are the key properties of 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide?
4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide has a molecular weight of 549.68 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 118356761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).