N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide

C26H27N9O3 — CID 10907383

About N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide

N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 10907383) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
• PubChem CID: 10907383
• Molecular Formula: C26H27N9O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1ccnn1
• InChI: InChI=1S/C26H27N9O3/c1-37-23-15-21-22(16-24(23)38-14-2-8-35-9-7-30-32-35)28-18-29-25(21)33-10-12-34(13-11-33)26(36)31-20-5-3-19(17-27)4-6-20/h3-7,9,15-16,18H,2,8,10-14H2,1H3,(H,31,36)
• InChIKey: UXONAEUFVHGUJM-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 134.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide (CID 10907383) is N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1ccnn1.

What is the InChIKey of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?

The InChIKey is UXONAEUFVHGUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-37-23-15-21-22(16-24(23)38-14-2-8-35-9-7-30-32-35)28-18-29-25(21)33-10-12-34(13-11-33)26(36)31-20-5-3-19(17-27)4-6-20/h3-7,9,15-16,18H,2,8,10-14H2,1H3,(H,31,36).

What are the key properties of N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide?

N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10907383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).