13-butan-2-yl-17-(3,5-dimethylphenyl)-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

C25H25N5O — CID 3820302

About 13-butan-2-yl-17-(3,5-dimethylphenyl)-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

13-butan-2-yl-17-(3,5-dimethylphenyl)-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 3820302) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 13-butan-2-yl-17-(3,5-dimethylphenyl)-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: 13-butan-2-yl-17-(3,5-dimethylphenyl)-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: 3820302
• Molecular Formula: C25H25N5O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.21
• IUPAC Name: 13-butan-2-yl-17-(3,5-dimethylphenyl)-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: CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1
• InChI: InChI=1S/C25H25N5O/c1-6-16(4)29-17(5)26-23-21(25(29)31)22-24(28-20-10-8-7-9-19(20)27-22)30(23)18-12-14(2)11-15(3)13-18/h7-13,16H,6H2,1-5H3
• InChIKey: IDHLAWRRYABBFW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 3820302) is 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1.

What is the InChIKey of 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 IDHLAWRRYABBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-6-16(4)29-17(5)26-23-21(25(29)31)22-24(28-20-10-8-7-9-19(20)27-22)30(23)18-12-14(2)11-15(3)13-18/h7-13,16H,6H2,1-5H3.

What are the key properties of 13-butan-2-yl-17-(3,5-dimethylphenyl)-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?

13-butan-2-yl-17-(3,5-dimethylphenyl)-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 411.51 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-butan-2-yl-17-(3,5-dimethylphenyl)-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 3820302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).