(3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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

C31H30N6O7 — CID 164694273

About (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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 164694273) has the molecular formula C31H30N6O7 and a molecular weight of 598.62 g/mol. Its IUPAC name is (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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: 164694273
• Molecular Formula: C31H30N6O7
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.22
• IUPAC Name: (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)CCc3nc(-c4ccncc4)no3)C[C@@H]1NC2=O
• InChI: InChI=1S/C31H30N6O7/c1-41-24-7-4-21-14-25(24)42-18-27(38)33-15-19-2-5-22(6-3-19)43-26-17-37(16-23(26)34-31(21)40)29(39)9-8-28-35-30(36-44-28)20-10-12-32-13-11-20/h2-7,10-14,23,26H,8-9,15-18H2,1H3,(H,33,38)(H,34,40)/t23-,26-/m0/s1
• InChIKey: QJLVOHNTQZYARP-OZXSUGGESA-N
• XLogP: 2.17
• TPSA: 158.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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 164694273) is (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)CCc3nc(-c4ccncc4)no3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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 QJLVOHNTQZYARP-OZXSUGGESA-N. The full InChI is InChI=1S/C31H30N6O7/c1-41-24-7-4-21-14-25(24)42-18-27(38)33-15-19-2-5-22(6-3-19)43-26-17-37(16-23(26)34-31(21)40)29(39)9-8-28-35-30(36-44-28)20-10-12-32-13-11-20/h2-7,10-14,23,26H,8-9,15-18H2,1H3,(H,33,38)(H,34,40)/t23-,26-/m0/s1.

What are the key properties of (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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 598.62 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13-methoxy-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-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 164694273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).