(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C29H33N5O6 — CID 135111674

About (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 135111674) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• PubChem CID: 135111674
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCn3nc(C)cc3C)C[C@@H]1NC2=O
• InChI: InChI=1S/C29H33N5O6/c1-18-12-19(2)34(32-18)11-10-28(36)33-15-23-26(16-33)40-22-7-4-20(5-8-22)14-30-27(35)17-39-25-13-21(29(37)31-23)6-9-24(25)38-3/h4-9,12-13,23,26H,10-11,14-17H2,1-3H3,(H,30,35)(H,31,37)/t23-,26-/m0/s1
• InChIKey: MSIWTZIVFAEYSV-OZXSUGGESA-N
• XLogP: 2.00
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 135111674) is (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCn3nc(C)cc3C)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

The InChIKey is MSIWTZIVFAEYSV-OZXSUGGESA-N. The full InChI is InChI=1S/C29H33N5O6/c1-18-12-19(2)34(32-18)11-10-28(36)33-15-23-26(16-33)40-22-7-4-20(5-8-22)14-30-27(35)17-39-25-13-21(29(37)31-23)6-9-24(25)38-3/h4-9,12-13,23,26H,10-11,14-17H2,1-3H3,(H,30,35)(H,31,37)/t23-,26-/m0/s1.

What are the key properties of (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?

(3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 547.61 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 135111674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).