N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide

C26H26N6O5 — CID 138496274

About N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide

N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide (PubChem CID 138496274) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide
• PubChem CID: 138496274
• Molecular Formula: C26H26N6O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide
• SMILES: COCC(C)Oc1cc(NC(=O)c2cccc3cc(CN4CCNCC4=O)c(C=O)nc23)ncc1C#N
• InChI: InChI=1S/C26H26N6O5/c1-16(15-36-2)37-22-9-23(29-11-19(22)10-27)31-26(35)20-5-3-4-17-8-18(21(14-33)30-25(17)20)13-32-7-6-28-12-24(32)34/h3-5,8-9,11,14,16,28H,6-7,12-13,15H2,1-2H3,(H,29,31,35)
• InChIKey: HCWYUCPNPSTDOC-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 146.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?

The IUPAC name of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide (CID 138496274) is N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?

The canonical SMILES for N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide is COCC(C)Oc1cc(NC(=O)c2cccc3cc(CN4CCNCC4=O)c(C=O)nc23)ncc1C#N.

What is the InChIKey of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?

The InChIKey is HCWYUCPNPSTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-16(15-36-2)37-22-9-23(29-11-19(22)10-27)31-26(35)20-5-3-4-17-8-18(21(14-33)30-25(17)20)13-32-7-6-28-12-24(32)34/h3-5,8-9,11,14,16,28H,6-7,12-13,15H2,1-2H3,(H,29,31,35).

What are the key properties of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?

N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide is sourced from PubChem (CID 138496274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).