17-(4-butylphenyl)-14-ethyl-13-(oxolan-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

C29H31N5O2 — CID 22695799

About 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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

17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 22695799) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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: 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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: 22695799
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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: CCCCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CC4CCCO4)c(CC)nc32)cc1
• InChI: InChI=1S/C29H31N5O2/c1-3-5-9-19-13-15-20(16-14-19)34-27-25(26-28(34)31-23-12-7-6-11-22(23)30-26)29(35)33(24(4-2)32-27)18-21-10-8-17-36-21/h6-7,11-16,21H,3-5,8-10,17-18H2,1-2H3
• InChIKey: UVYUFBAVSMSEKZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 22695799) is 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 CCCCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CC4CCCO4)c(CC)nc32)cc1.

What is the InChIKey of 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 UVYUFBAVSMSEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-3-5-9-19-13-15-20(16-14-19)34-27-25(26-28(34)31-23-12-7-6-11-22(23)30-26)29(35)33(24(4-2)32-27)18-21-10-8-17-36-21/h6-7,11-16,21H,3-5,8-10,17-18H2,1-2H3.

What are the key properties of 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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?

17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 481.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-butylphenyl)-14-ethyl-13-(oxolan-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 22695799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).