(3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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

C37H41N5O7 — CID 170508069

About (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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 170508069) has the molecular formula C37H41N5O7 and a molecular weight of 667.76 g/mol. Its IUPAC name is (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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: 170508069
• Molecular Formula: C37H41N5O7
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.30
• IUPAC Name: (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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: COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]1O2
• InChI: InChI=1S/C37H41N5O7/c1-23-29(24(2)42(40-23)27-8-6-5-7-9-27)18-37(45)41-20-30-34(21-41)49-28-13-12-26(32(17-28)46-3)19-38-35(43)15-11-25-10-14-31(33(16-25)47-4)48-22-36(44)39-30/h5-10,12-14,16-17,30,34H,11,15,18-22H2,1-4H3,(H,38,43)(H,39,44)/t30-,34-/m1/s1
• InChIKey: IIJBEZRIZMAUGY-KAODMTDESA-N
• XLogP: 3.46
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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 170508069) is (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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 COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]1O2.

What is the InChIKey of (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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 IIJBEZRIZMAUGY-KAODMTDESA-N. The full InChI is InChI=1S/C37H41N5O7/c1-23-29(24(2)42(40-23)27-8-6-5-7-9-27)18-37(45)41-20-30-34(21-41)49-28-13-12-26(32(17-28)46-3)19-38-35(43)15-11-25-10-14-31(33(16-25)47-4)48-22-36(44)39-30/h5-10,12-14,16-17,30,34H,11,15,18-22H2,1-4H3,(H,38,43)(H,39,44)/t30-,34-/m1/s1.

What are the key properties of (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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 667.76 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-13,22-dimethoxy-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 170508069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).