17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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

C28H31N5O — CID 2025221

About 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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 2025221) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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: 2025221
• Molecular Formula: C28H31N5O
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.25
• IUPAC Name: 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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: CC[C@@H](C)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)c(C)nc32)cc1
• InChI: InChI=1S/C28H31N5O/c1-6-18(4)20-11-13-21(14-12-20)33-26-24(28(34)32(19(5)29-26)16-15-17(2)3)25-27(33)31-23-10-8-7-9-22(23)30-25/h7-14,17-18H,6,15-16H2,1-5H3/t18-/m1/s1
• InChIKey: HSGGXMMUCFOOLN-GOSISDBHSA-N
• XLogP: 6.15
• TPSA: 65.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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 2025221) is 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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 CC[C@@H](C)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)c(C)nc32)cc1.

What is the InChIKey of 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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 HSGGXMMUCFOOLN-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N5O/c1-6-18(4)20-11-13-21(14-12-20)33-26-24(28(34)32(19(5)29-26)16-15-17(2)3)25-27(33)31-23-10-8-7-9-22(23)30-25/h7-14,17-18H,6,15-16H2,1-5H3/t18-/m1/s1.

What are the key properties of 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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 453.59 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[(2R)-butan-2-yl]phenyl]-14-methyl-13-(3-methylbutyl)-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 2025221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).