[3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium

C27H30ClN6O5+ — CID 155624395

About [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium

[3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium (PubChem CID 155624395) has the molecular formula C27H30ClN6O5+ and a molecular weight of 554.03 g/mol. Its IUPAC name is [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium.

Molecular Properties

• Compound Name: [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium
• PubChem CID: 155624395
• Molecular Formula: C27H30ClN6O5+
• Molecular Weight: 554.03 g/mol
• Exact Mass: 553.20
• IUPAC Name: [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium
• SMILES: COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCn2cc([N+](C)=O)c(N)n2)cc1
• InChI: InChI=1S/C27H30ClN6O5/c1-32(36)23-16-33(31-26(23)29)11-12-38-19-6-3-17(4-7-19)25-24-20(21-15-18(28)5-8-22(21)30-24)9-10-34(25)27(35)39-14-13-37-2/h3-8,15-16,25,30H,9-14H2,1-2H3,(H2,29,31)/q+1
• InChIKey: FUFOXTRMVYFTNM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 127.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.03
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium?

The IUPAC name of [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium (CID 155624395) is [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium.

What is the SMILES notation for [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium?

The canonical SMILES for [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium is COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCn2cc([N+](C)=O)c(N)n2)cc1.

What is the InChIKey of [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium?

The InChIKey is FUFOXTRMVYFTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN6O5/c1-32(36)23-16-33(31-26(23)29)11-12-38-19-6-3-17(4-7-19)25-24-20(21-15-18(28)5-8-22(21)30-24)9-10-34(25)27(35)39-14-13-37-2/h3-8,15-16,25,30H,9-14H2,1-2H3,(H2,29,31)/q+1.

What are the key properties of [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium?

[3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium has a molecular weight of 554.03 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-[2-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]pyrazol-4-yl]-methyl-oxoazanium is sourced from PubChem (CID 155624395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).