2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde

C31H27N3O4 — CID 123807601

About 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde

2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde (PubChem CID 123807601) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde
• PubChem CID: 123807601
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde
• SMILES: CCOc1cc2c3c(ccnc3c1-c1c(CC=O)c(C)cc3c1ccc(=O)n3Cc1ccncc1)CCO2
• InChI: InChI=1S/C31H27N3O4/c1-3-37-26-17-25-28-21(10-15-38-25)8-13-33-31(28)30(26)29-22(9-14-35)19(2)16-24-23(29)4-5-27(36)34(24)18-20-6-11-32-12-7-20/h4-8,11-14,16-17H,3,9-10,15,18H2,1-2H3
• InChIKey: UMKGKZWSARGLIU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde?

The IUPAC name of 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde (CID 123807601) is 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde.

What is the SMILES notation for 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde?

The canonical SMILES for 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde is CCOc1cc2c3c(ccnc3c1-c1c(CC=O)c(C)cc3c1ccc(=O)n3Cc1ccncc1)CCO2.

What is the InChIKey of 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde?

The InChIKey is UMKGKZWSARGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-3-37-26-17-25-28-21(10-15-38-25)8-13-33-31(28)30(26)29-22(9-14-35)19(2)16-24-23(29)4-5-27(36)34(24)18-20-6-11-32-12-7-20/h4-8,11-14,16-17H,3,9-10,15,18H2,1-2H3.

What are the key properties of 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde?

2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde has a molecular weight of 505.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(11-ethoxy-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-7-methyl-2-oxo-1-(pyridin-4-ylmethyl)quinolin-6-yl]acetaldehyde is sourced from PubChem (CID 123807601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).