N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide

C36H33N7O4 — CID 4655919

About N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide

N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide (PubChem CID 4655919) has the molecular formula C36H33N7O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide
• PubChem CID: 4655919
• Molecular Formula: C36H33N7O4
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide
• SMILES: COc1cc(C2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(NC(C)=O)cc4)=Nc4ccccc4N32)cc(OC)c1OC
• InChI: InChI=1S/C36H33N7O4/c1-21-31-32(23-19-29(45-3)33(47-5)30(20-23)46-4)42-28-14-10-9-13-27(28)39-34(38-25-17-15-24(16-18-25)37-22(2)44)36(42)40-35(31)43(41-21)26-11-7-6-8-12-26/h6-20,32H,1-5H3,(H,37,44)(H,38,39)
• InChIKey: BUHXBQHVFMOLRL-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 114.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide (CID 4655919) is N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide is COc1cc(C2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(NC(C)=O)cc4)=Nc4ccccc4N32)cc(OC)c1OC.

What is the InChIKey of N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide?

The InChIKey is BUHXBQHVFMOLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O4/c1-21-31-32(23-19-29(45-3)33(47-5)30(20-23)46-4)42-28-14-10-9-13-27(28)39-34(38-25-17-15-24(16-18-25)37-22(2)44)36(42)40-35(31)43(41-21)26-11-7-6-8-12-26/h6-20,32H,1-5H3,(H,37,44)(H,38,39).

What are the key properties of N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide?

N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide has a molecular weight of 627.71 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-yl]amino]phenyl]acetamide is sourced from PubChem (CID 4655919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).