7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide

C30H26N6O3 — CID 54766568

About 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide

7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide (PubChem CID 54766568) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide.

Molecular Properties

• Compound Name: 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
• PubChem CID: 54766568
• Molecular Formula: C30H26N6O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.21
• IUPAC Name: 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide
• SMILES: COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(Nc4ncnc5ccccc45)c3C)c12
• InChI: InChI=1S/C30H26N6O3/c1-17-19(7-5-9-23(17)36-30-21-6-3-4-8-24(21)33-16-34-30)22-15-32-28(29(31)37)27-26(22)20-11-10-18(14-25(20)35-27)39-13-12-38-2/h3-11,14-16,35H,12-13H2,1-2H3,(H2,31,37)(H,33,34,36)
• InChIKey: VACYWAPGLLAEQI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?

The IUPAC name of 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide (CID 54766568) is 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide.

What is the SMILES notation for 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?

The canonical SMILES for 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide is COCCOc1ccc2c(c1)[nH]c1c(C(N)=O)ncc(-c3cccc(Nc4ncnc5ccccc45)c3C)c12.

What is the InChIKey of 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?

The InChIKey is VACYWAPGLLAEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-17-19(7-5-9-23(17)36-30-21-6-3-4-8-24(21)33-16-34-30)22-15-32-28(29(31)37)27-26(22)20-11-10-18(14-25(20)35-27)39-13-12-38-2/h3-11,14-16,35H,12-13H2,1-2H3,(H2,31,37)(H,33,34,36).

What are the key properties of 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide?

7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide has a molecular weight of 518.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methoxyethoxy)-4-[2-methyl-3-(quinazolin-4-ylamino)phenyl]-9H-pyrido[3,4-b]indole-1-carboxamide is sourced from PubChem (CID 54766568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).