Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

C₃₃H₃₈N₁₀O₄ — CID 154968054

About Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (PubChem CID 154968054) has the molecular formula C₃₃H₃₈N₁₀O₄ and a molecular weight of 638.73 g/mol. Its IUPAC name is methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
• PubChem CID: 154968054
• Molecular Formula: C₃₃H₃₈N₁₀O₄
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.31
• IUPAC Name: methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
• SMILES: [H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6cnn(C)c6)n5)C4=O)C3)CC2)cc1
• InChI: InChI=1S/C33H38N10O4/c1-37-32(46)47-30(36)23-5-3-21(4-6-23)22-9-13-42(14-10-22)27(44)19-41-15-11-33(20-41)12-16-43(31(33)45)26-8-7-25(34)29(39-26)28(35)24-17-38-40(2)18-24/h3-9,17-18,35-36H,10-16,19-20,34H2,1-2H3,(H,37,46)/b35-28+,36-30-/t33-/m0/s1
• InChIKey: LNUCQGLNCAQSBB-OFKANZTGSA-N
• XLogP: 2.24
• TPSA: 186.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?

The IUPAC name of Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (CID 154968054) is methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.

What is the SMILES notation for Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?

The canonical SMILES for Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is [H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6cnn(C)c6)n5)C4=O)C3)CC2)cc1.

What is the InChIKey of Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?

The InChIKey is LNUCQGLNCAQSBB-OFKANZTGSA-N. The full InChI is InChI=1S/C33H38N10O4/c1-37-32(46)47-30(36)23-5-3-21(4-6-23)22-9-13-42(14-10-22)27(44)19-41-15-11-33(20-41)12-16-43(31(33)45)26-8-7-25(34)29(39-26)28(35)24-17-38-40(2)18-24/h3-9,17-18,35-36H,10-16,19-20,34H2,1-2H3,(H,37,46)/b35-28+,36-30-/t33-/m0/s1.

What are the key properties of Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?

Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate has a molecular weight of 638.73 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methylcarbamoyl 4-[1-[2-[(5S)-2-[5-amino-6-(1-methylpyrazole-4-carboximidoyl)-2-pyridinyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is sourced from PubChem (CID 154968054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154968054 — identifiers, structure, computed properties (public domain)

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