3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid

C26H36N4O4 — CID 166664736

About 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid

3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid (PubChem CID 166664736) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid
• PubChem CID: 166664736
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid
• SMILES: COc1cc2c(NCC3CN(C(=O)O)C3C)c3c(nc2cc1OCCCN1CCCC1)CCC3
• InChI: InChI=1S/C26H36N4O4/c1-17-18(16-30(17)26(31)32)15-27-25-19-7-5-8-21(19)28-22-14-24(23(33-2)13-20(22)25)34-12-6-11-29-9-3-4-10-29/h13-14,17-18H,3-12,15-16H2,1-2H3,(H,27,28)(H,31,32)
• InChIKey: WXIYOOGNOSHKRC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid?

The IUPAC name of 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid (CID 166664736) is 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid?

The canonical SMILES for 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid is COc1cc2c(NCC3CN(C(=O)O)C3C)c3c(nc2cc1OCCCN1CCCC1)CCC3.

What is the InChIKey of 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid?

The InChIKey is WXIYOOGNOSHKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-17-18(16-30(17)26(31)32)15-27-25-19-7-5-8-21(19)28-22-14-24(23(33-2)13-20(22)25)34-12-6-11-29-9-3-4-10-29/h13-14,17-18H,3-12,15-16H2,1-2H3,(H,27,28)(H,31,32).

What are the key properties of 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid?

3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid has a molecular weight of 468.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]amino]methyl]-2-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 166664736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).