N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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

C33H26ClN7O — CID 2074991

About N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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 2074991) has the molecular formula C33H26ClN7O and a molecular weight of 572.07 g/mol. Its IUPAC name is N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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: 2074991
• Molecular Formula: C33H26ClN7O
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.19
• IUPAC Name: N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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: CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@H]3c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C33H26ClN7O/c1-20-29-30(22-12-14-23(34)15-13-22)40-28-11-7-6-10-27(28)37-31(36-25-18-16-24(17-19-25)35-21(2)42)33(40)38-32(29)41(39-20)26-8-4-3-5-9-26/h3-19,30H,1-2H3,(H,35,42)(H,36,37)/t30-/m1/s1
• InChIKey: UZYMBGKLXMLWIR-SSEXGKCCSA-N
• XLogP: 7.59
• TPSA: 86.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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 2074991) is N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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)[C@H]3c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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 UZYMBGKLXMLWIR-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H26ClN7O/c1-20-29-30(22-12-14-23(34)15-13-22)40-28-11-7-6-10-27(28)37-31(36-25-18-16-24(17-19-25)35-21(2)42)33(40)38-32(29)41(39-20)26-8-4-3-5-9-26/h3-19,30H,1-2H3,(H,35,42)(H,36,37)/t30-/m1/s1.

What are the key properties of N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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 572.07 g/mol, XLogP of 7.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(17R)-17-(4-chlorophenyl)-15-methyl-13-phenyl-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 2074991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).