(3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

C35H39N5O7 — CID 170502266

About (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

(3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (PubChem CID 170502266) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• PubChem CID: 170502266
• Molecular Formula: C35H39N5O7
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.28
• IUPAC Name: (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• SMILES: COc1ccc(-c2[nH]ncc2CN2C[C@H]3NC(=O)COc4ccc(cc4OC)CCC(=O)NCc4ccc(cc4OC)O[C@@H]3C2)cc1
• InChI: InChI=1S/C35H39N5O7/c1-43-26-9-6-23(7-10-26)35-25(17-37-39-35)18-40-19-28-32(20-40)47-27-11-8-24(30(15-27)44-2)16-36-33(41)13-5-22-4-12-29(31(14-22)45-3)46-21-34(42)38-28/h4,6-12,14-15,17,28,32H,5,13,16,18-21H2,1-3H3,(H,36,41)(H,37,39)(H,38,42)/t28-,32-/m1/s1
• InChIKey: SXEKPQHRPGJSRJ-AKGWNBJDSA-N
• XLogP: 3.49
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The IUPAC name of (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (CID 170502266) is (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

What is the SMILES notation for (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The canonical SMILES for (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is COc1ccc(-c2[nH]ncc2CN2C[C@H]3NC(=O)COc4ccc(cc4OC)CCC(=O)NCc4ccc(cc4OC)O[C@@H]3C2)cc1.

What is the InChIKey of (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The InChIKey is SXEKPQHRPGJSRJ-AKGWNBJDSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-43-26-9-6-23(7-10-26)35-25(17-37-39-35)18-40-19-28-32(20-40)47-27-11-8-24(30(15-27)44-2)16-36-33(41)13-5-22-4-12-29(31(14-22)45-3)46-21-34(42)38-28/h4,6-12,14-15,17,28,32H,5,13,16,18-21H2,1-3H3,(H,36,41)(H,37,39)(H,38,42)/t28-,32-/m1/s1.

What are the key properties of (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

(3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione has a molecular weight of 641.73 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-13,22-dimethoxy-5-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is sourced from PubChem (CID 170502266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).