methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen

C32H43N9O2 — CID 144914207

About methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen

methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen (PubChem CID 144914207) has the molecular formula C32H43N9O2 and a molecular weight of 585.76 g/mol. Its IUPAC name is methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen.

Molecular Properties

• Compound Name: methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen
• PubChem CID: 144914207
• Molecular Formula: C32H43N9O2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.35
• IUPAC Name: methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen
• SMILES: [H]/N=C(\c1ccc(/C(=N/c2cc(C)ccn2)OC)cc1)c1c(NC2CC3CN(C(=O)/C=C/CN(C)C)CC3C2)nn(C)c1N.[H][H]
• InChI: InChI=1S/C32H41N9O2.H2/c1-20-12-13-35-26(15-20)37-32(43-5)22-10-8-21(9-11-22)29(33)28-30(34)40(4)38-31(28)36-25-16-23-18-41(19-24(23)17-25)27(42)7-6-14-39(2)3;/h6-13,15,23-25,33H,14,16-19,34H2,1-5H3,(H,36,38);1H/b7-6+,33-29+,37-32-
• InChIKey: LWXKDNKQUKQQQV-TUKBJPBDSA-N
• XLogP: 3.86
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen?

The IUPAC name of methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen (CID 144914207) is methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen.

What is the SMILES notation for methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen?

The canonical SMILES for methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen is [H]/N=C(\c1ccc(/C(=N/c2cc(C)ccn2)OC)cc1)c1c(NC2CC3CN(C(=O)/C=C/CN(C)C)CC3C2)nn(C)c1N.[H][H].

What is the InChIKey of methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen?

The InChIKey is LWXKDNKQUKQQQV-TUKBJPBDSA-N. The full InChI is InChI=1S/C32H41N9O2.H2/c1-20-12-13-35-26(15-20)37-32(43-5)22-10-8-21(9-11-22)29(33)28-30(34)40(4)38-31(28)36-25-16-23-18-41(19-24(23)17-25)27(42)7-6-14-39(2)3;/h6-13,15,23-25,33H,14,16-19,34H2,1-5H3,(H,36,38);1H/b7-6+,33-29+,37-32-;.

What are the key properties of methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen?

methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen has a molecular weight of 585.76 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-amino-3-[[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]-1-methylpyrazole-4-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzenecarboximidate;molecular hydrogen is sourced from PubChem (CID 144914207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).