[5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate

C29H33N3O8 — CID 58837017

About [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate

[5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate (PubChem CID 58837017) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate.

Molecular Properties

• Compound Name: [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate
• PubChem CID: 58837017
• Molecular Formula: C29H33N3O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.23
• IUPAC Name: [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate
• SMILES: COc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)C(=O)CCCCO[N+](=O)[O-]
• InChI: InChI=1S/C29H33N3O8/c1-37-25-12-4-5-13-26(25)38-18-16-31(28(34)15-6-7-17-40-32(35)36)19-21(33)20-39-27-14-8-11-24-29(27)22-9-2-3-10-23(22)30-24/h2-5,8-14,21,30,33H,6-7,15-20H2,1H3
• InChIKey: KEFGBZNGZSGUOV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate?

The IUPAC name of [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate (CID 58837017) is [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate.

What is the SMILES notation for [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate?

The canonical SMILES for [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate is COc1ccccc1OCCN(CC(O)COc1cccc2[nH]c3ccccc3c12)C(=O)CCCCO[N+](=O)[O-].

What is the InChIKey of [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate?

The InChIKey is KEFGBZNGZSGUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-37-25-12-4-5-13-26(25)38-18-16-31(28(34)15-6-7-17-40-32(35)36)19-21(33)20-39-27-14-8-11-24-29(27)22-9-2-3-10-23(22)30-24/h2-5,8-14,21,30,33H,6-7,15-20H2,1H3.

What are the key properties of [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate?

[5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate has a molecular weight of 551.60 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]-5-oxopentyl] nitrate is sourced from PubChem (CID 58837017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).