methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C23H25N7O5S — CID 140739966

About methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 140739966) has the molecular formula C23H25N7O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 140739966
• Molecular Formula: C23H25N7O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]CC1(n2nc(Nc3ccc4c(c3)CN(C)S4(=O)=O)c3c(=O)[nH]ccc32)CCN(C(=O)OC)CC1
• InChI: InChI=1S/C23H25N7O5S/c1-24-14-23(7-10-29(11-8-23)22(32)35-3)30-17-6-9-25-21(31)19(17)20(27-30)26-16-4-5-18-15(12-16)13-28(2)36(18,33)34/h4-6,9,12H,7-8,10-11,13-14H2,2-3H3,(H,25,31)(H,26,27)
• InChIKey: JUWBLNIDIYUNMN-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 140739966) is methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is [C-]#[N+]CC1(n2nc(Nc3ccc4c(c3)CN(C)S4(=O)=O)c3c(=O)[nH]ccc32)CCN(C(=O)OC)CC1.

What is the InChIKey of methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is JUWBLNIDIYUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5S/c1-24-14-23(7-10-29(11-8-23)22(32)35-3)30-17-6-9-25-21(31)19(17)20(27-30)26-16-4-5-18-15(12-16)13-28(2)36(18,33)34/h4-6,9,12H,7-8,10-11,13-14H2,2-3H3,(H,25,31)(H,26,27).

What are the key properties of methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(isocyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 140739966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).