17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C26H27N5O4 — CID 2007318

About 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 2007318) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

• Compound Name: 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• PubChem CID: 2007318
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
• SMILES: CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC
• InChI: InChI=1S/C26H27N5O4/c1-5-35-14-8-13-30-16(2)27-24-22(26(30)32)23-25(29-19-10-7-6-9-18(19)28-23)31(24)20-12-11-17(33-3)15-21(20)34-4/h6-7,9-12,15H,5,8,13-14H2,1-4H3
• InChIKey: GTECLTYSFWCFDS-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The IUPAC name of 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 2007318) is 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

What is the SMILES notation for 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The canonical SMILES for 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC.

What is the InChIKey of 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

The InChIKey is GTECLTYSFWCFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-5-35-14-8-13-30-16(2)27-24-22(26(30)32)23-25(29-19-10-7-6-9-18(19)28-23)31(24)20-12-11-17(33-3)15-21(20)34-4/h6-7,9-12,15H,5,8,13-14H2,1-4H3.

What are the key properties of 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?

17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 473.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,4-dimethoxyphenyl)-13-(3-ethoxypropyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 2007318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).