(3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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

C33H41N5O7 — CID 170507753

About (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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 170507753) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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: 170507753
• Molecular Formula: C33H41N5O7
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.30
• IUPAC Name: (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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)CCn3nc(C)c(C)c3C)C[C@H]1O2
• InChI: InChI=1S/C33H41N5O7/c1-20-21(2)36-38(22(20)3)13-12-33(41)37-17-26-30(18-37)45-25-9-8-24(28(15-25)42-4)16-34-31(39)11-7-23-6-10-27(29(14-23)43-5)44-19-32(40)35-26/h6,8-10,14-15,26,30H,7,11-13,16-19H2,1-5H3,(H,34,39)(H,35,40)/t26-,30-/m1/s1
• InChIKey: HHAGLWHSXAOBJG-PDDLMNHVSA-N
• XLogP: 2.63
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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 170507753) is (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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)CCn3nc(C)c(C)c3C)C[C@H]1O2.

What is the InChIKey of (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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 HHAGLWHSXAOBJG-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-20-21(2)36-38(22(20)3)13-12-33(41)37-17-26-30(18-37)45-25-9-8-24(28(15-25)42-4)16-34-31(39)11-7-23-6-10-27(29(14-23)43-5)44-19-32(40)35-26/h6,8-10,14-15,26,30H,7,11-13,16-19H2,1-5H3,(H,34,39)(H,35,40)/t26-,30-/m1/s1.

What are the key properties of (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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 619.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-13,22-dimethoxy-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-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 170507753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).