N-[4-[(15-methyl-13,17-diphenyl-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

C33H27N7O — CID 3757772

IUPACN-[4-[(15-methyl-13,17-diphenyl-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
SMILESCC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)cc1
InChIInChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
InChIKeyUBBXJGCKFHIHCH-UHFFFAOYSA-N
MW537.63 g/mol
LogP6.93
Rot. Bonds4

About N-[4-[(15-methyl-13,17-diphenyl-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-13,17-diphenyl-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 3757772) has the molecular formula C33H27N7O and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[4-[(15-methyl-13,17-diphenyl-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 NameN-[4-[(15-methyl-13,17-diphenyl-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 CID3757772
Molecular FormulaC33H27N7O
Molecular Weight537.63 g/mol
Exact Mass537.23
IUPAC NameN-[4-[(15-methyl-13,17-diphenyl-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
SMILESCC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)cc1
InChIInChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36)
InChIKeyUBBXJGCKFHIHCH-UHFFFAOYSA-N
XLogP6.93
TPSA86.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(15-methyl-13,17-diphenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(15-methyl-13,17-diphenyl-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-13,17-diphenyl-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 3757772) is N-[4-[(15-methyl-13,17-diphenyl-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-13,17-diphenyl-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-13,17-diphenyl-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 CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)cc1.
What is the InChIKey of N-[4-[(15-methyl-13,17-diphenyl-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 UBBXJGCKFHIHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O/c1-21-29-30(23-11-5-3-6-12-23)39-28-16-10-9-15-27(28)36-31(35-25-19-17-24(18-20-25)34-22(2)41)33(39)37-32(29)40(38-21)26-13-7-4-8-14-26/h3-20,30H,1-2H3,(H,34,41)(H,35,36).
What are the key properties of N-[4-[(15-methyl-13,17-diphenyl-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-13,17-diphenyl-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 537.63 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(15-methyl-13,17-diphenyl-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 3757772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).