(3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione

C30H37N5O5 — CID 138381940

About (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione

(3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione (PubChem CID 138381940) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
• PubChem CID: 138381940
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
• SMILES: CCc1nc(CN2C[C@@H]3NC(=O)CCc4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)c(C)[nH]1
• InChI: InChI=1S/C30H37N5O5/c1-4-28-32-19(2)23(33-28)15-35-16-24-27(17-35)40-22-9-5-21(6-10-22)14-31-30(37)18-39-26-13-20(7-11-25(26)38-3)8-12-29(36)34-24/h5-7,9-11,13,24,27H,4,8,12,14-18H2,1-3H3,(H,31,37)(H,32,33)(H,34,36)/t24-,27-/m0/s1
• InChIKey: SZHFRLFXJJLANB-IGKIAQTJSA-N
• XLogP: 2.68
• TPSA: 117.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?

The IUPAC name of (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione (CID 138381940) is (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione.

What is the SMILES notation for (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?

The canonical SMILES for (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione is CCc1nc(CN2C[C@@H]3NC(=O)CCc4ccc(OC)c(c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)c(C)[nH]1.

What is the InChIKey of (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?

The InChIKey is SZHFRLFXJJLANB-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-4-28-32-19(2)23(33-28)15-35-16-24-27(17-35)40-22-9-5-21(6-10-22)14-31-30(37)18-39-26-13-20(7-11-25(26)38-3)8-12-29(36)34-24/h5-7,9-11,13,24,27H,4,8,12,14-18H2,1-3H3,(H,31,37)(H,32,33)(H,34,36)/t24-,27-/m0/s1.

What are the key properties of (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?

(3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione has a molecular weight of 547.66 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione is sourced from PubChem (CID 138381940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).