N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide

C32H33N7O5 — CID 69023299

About N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide

N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide (PubChem CID 69023299) has the molecular formula C32H33N7O5 and a molecular weight of 595.66 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
• PubChem CID: 69023299
• Molecular Formula: C32H33N7O5
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide
• SMILES: COCCNC(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1
• InChI: InChI=1S/C32H33N7O5/c1-38-19-21(28-25(7-11-34-30(28)38)39-13-8-20(9-14-39)31(41)35-12-15-43-2)16-27-29(40)24-17-22(5-6-26(24)44-27)36-32(42)37-23-4-3-10-33-18-23/h3-7,10-11,16-20H,8-9,12-15H2,1-2H3,(H,35,41)(H2,36,37,42)
• InChIKey: BBDRNTXTXUXFCA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide (CID 69023299) is N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide is COCCNC(=O)C1CCN(c2ccnc3c2c(C=C2Oc4ccc(NC(=O)Nc5cccnc5)cc4C2=O)cn3C)CC1.

What is the InChIKey of N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?

The InChIKey is BBDRNTXTXUXFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O5/c1-38-19-21(28-25(7-11-34-30(28)38)39-13-8-20(9-14-39)31(41)35-12-15-43-2)16-27-29(40)24-17-22(5-6-26(24)44-27)36-32(42)37-23-4-3-10-33-18-23/h3-7,10-11,16-20H,8-9,12-15H2,1-2H3,(H,35,41)(H2,36,37,42).

What are the key properties of N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide?

N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-1-[1-methyl-3-[[3-oxo-5-(pyridin-3-ylcarbamoylamino)-1-benzofuran-2-ylidene]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 69023299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).