N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide

C26H29N7O4 — CID 88570046

About N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide

N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 88570046) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide
• PubChem CID: 88570046
• Molecular Formula: C26H29N7O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide
• SMILES: [H]/N=C(/c1ccc(C#C[C@H](CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC=O)cn1)N1CCN(C)CC1
• InChI: InChI=1S/C26H29N7O4/c1-31-9-11-32(12-10-31)24(27)23-8-4-18(14-28-23)3-6-20(30-26(36)29-17-34)16-33-15-19-5-7-21(37-2)13-22(19)25(33)35/h4-5,7-8,13-14,17,20,27H,9-12,15-16H2,1-2H3,(H2,29,30,34,36)/b27-24-/t20-/m1/s1
• InChIKey: FWUKFTVRXAPSDP-XFMXRJAISA-N
• XLogP: 0.49
• TPSA: 130.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?

The IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide (CID 88570046) is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide.

What is the SMILES notation for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?

The canonical SMILES for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide is [H]/N=C(/c1ccc(C#C[C@H](CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC=O)cn1)N1CCN(C)CC1.

What is the InChIKey of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?

The InChIKey is FWUKFTVRXAPSDP-XFMXRJAISA-N. The full InChI is InChI=1S/C26H29N7O4/c1-31-9-11-32(12-10-31)24(27)23-8-4-18(14-28-23)3-6-20(30-26(36)29-17-34)16-33-15-19-5-7-21(37-2)13-22(19)25(33)35/h4-5,7-8,13-14,17,20,27H,9-12,15-16H2,1-2H3,(H2,29,30,34,36)/b27-24-/t20-/m1/s1.

What are the key properties of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?

N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 503.56 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88570046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).