(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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

C29H28N6O6 — CID 164698539

About (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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-[2-(benzotriazol-2-yl)acetyl]-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 164698539) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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-[2-(benzotriazol-2-yl)acetyl]-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: 164698539
• Molecular Formula: C29H28N6O6
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.21
• IUPAC Name: (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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)Cn3nc4ccccc4n3)C[C@@H]1NC2=O
• InChI: InChI=1S/C29H28N6O6/c1-39-24-11-8-19-12-25(24)40-17-27(36)30-13-18-6-9-20(10-7-18)41-26-15-34(14-23(26)31-29(19)38)28(37)16-35-32-21-4-2-3-5-22(21)33-35/h2-12,23,26H,13-17H2,1H3,(H,30,36)(H,31,38)/t23-,26-/m0/s1
• InChIKey: BDVXRHTVUNJUGS-OZXSUGGESA-N
• XLogP: 1.54
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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-[2-(benzotriazol-2-yl)acetyl]-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 164698539) is (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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-[2-(benzotriazol-2-yl)acetyl]-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-[2-(benzotriazol-2-yl)acetyl]-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)Cn3nc4ccccc4n3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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 BDVXRHTVUNJUGS-OZXSUGGESA-N. The full InChI is InChI=1S/C29H28N6O6/c1-39-24-11-8-19-12-25(24)40-17-27(36)30-13-18-6-9-20(10-7-18)41-26-15-34(14-23(26)31-29(19)38)28(37)16-35-32-21-4-2-3-5-22(21)33-35/h2-12,23,26H,13-17H2,1H3,(H,30,36)(H,31,38)/t23-,26-/m0/s1.

What are the key properties of (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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-[2-(benzotriazol-2-yl)acetyl]-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 556.58 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-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 164698539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).