propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate

C27H27N5O3 — CID 2023601

About propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate

propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate (PubChem CID 2023601) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
• PubChem CID: 2023601
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
• SMILES: CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@@H](C)CC)c(C)nc32)cc1
• InChI: InChI=1S/C27H27N5O3/c1-5-15-35-27(34)18-11-13-19(14-12-18)32-24-22(26(33)31(16(3)6-2)17(4)28-24)23-25(32)30-21-10-8-7-9-20(21)29-23/h7-14,16H,5-6,15H2,1-4H3/t16-/m0/s1
• InChIKey: SSPKZVJZKDYVGJ-INIZCTEOSA-N
• XLogP: 5.13
• TPSA: 91.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?

The IUPAC name of propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate (CID 2023601) is propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate.

What is the SMILES notation for propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?

The canonical SMILES for propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate is CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@@H](C)CC)c(C)nc32)cc1.

What is the InChIKey of propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?

The InChIKey is SSPKZVJZKDYVGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-5-15-35-27(34)18-11-13-19(14-12-18)32-24-22(26(33)31(16(3)6-2)17(4)28-24)23-25(32)30-21-10-8-7-9-20(21)29-23/h7-14,16H,5-6,15H2,1-4H3/t16-/m0/s1.

What are the key properties of propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate?

propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate has a molecular weight of 469.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[13-[(2S)-butan-2-yl]-14-methyl-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate is sourced from PubChem (CID 2023601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).