(3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C35H37N5O9 — CID 164692242

About (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 164692242) has the molecular formula C35H37N5O9 and a molecular weight of 671.71 g/mol. Its IUPAC name is (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 164692242
• Molecular Formula: C35H37N5O9
• Molecular Weight: 671.71 g/mol
• Exact Mass: 671.26
• IUPAC Name: (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CCCc3nc(-c4ccccc4OC)no3)C[C@@H]1NC2=O
• InChI: InChI=1S/C35H37N5O9/c1-44-25-8-5-4-7-23(25)34-38-32(49-39-34)9-6-10-33(42)40-18-24-30(19-40)48-27-13-11-21(15-28(27)46-3)17-36-31(41)20-47-29-16-22(35(43)37-24)12-14-26(29)45-2/h4-5,7-8,11-16,24,30H,6,9-10,17-20H2,1-3H3,(H,36,41)(H,37,43)/t24-,30-/m0/s1
• InChIKey: GECNURNQHZKPAP-NGQVCNFZSA-N
• XLogP: 3.18
• TPSA: 163.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.71
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 164692242) is (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)CCCc3nc(-c4ccccc4OC)no3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is GECNURNQHZKPAP-NGQVCNFZSA-N. The full InChI is InChI=1S/C35H37N5O9/c1-44-25-8-5-4-7-23(25)34-38-32(49-39-34)9-6-10-33(42)40-18-24-30(19-40)48-27-13-11-21(15-28(27)46-3)17-36-31(41)20-47-29-16-22(35(43)37-24)12-14-26(29)45-2/h4-5,7-8,11-16,24,30H,6,9-10,17-20H2,1-3H3,(H,36,41)(H,37,43)/t24-,30-/m0/s1.

What are the key properties of (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 671.71 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-13,22-dimethoxy-5-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 164692242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).