13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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

C24H25N5OS — CID 2017369

About 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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

13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 2017369) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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: 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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: 2017369
• Molecular Formula: C24H25N5OS
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.18
• IUPAC Name: 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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: CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1
• InChI: InChI=1S/C24H25N5OS/c1-3-4-5-8-13-28-16(2)25-22-20(24(28)30)21-23(29(22)15-17-10-9-14-31-17)27-19-12-7-6-11-18(19)26-21/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3
• InChIKey: YFYOUEKCRRYVNC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 65.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 2017369) is 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1.

What is the InChIKey of 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 YFYOUEKCRRYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-3-4-5-8-13-28-16(2)25-22-20(24(28)30)21-23(29(22)15-17-10-9-14-31-17)27-19-12-7-6-11-18(19)26-21/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3.

What are the key properties of 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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?

13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 431.57 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-hexyl-14-methyl-17-(thiophen-2-ylmethyl)-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 2017369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).