(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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

C30H30N6O7 — CID 164691480

About (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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 164691480) has the molecular formula C30H30N6O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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: 164691480
• Molecular Formula: C30H30N6O7
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.22
• IUPAC Name: (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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: COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)Cn3nc4ccccc4n3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C30H30N6O7/c1-40-21-9-19-10-22(11-21)42-17-28(37)31-13-18-7-8-20(12-26(18)41-2)43-27-15-35(14-25(27)32-30(19)39)29(38)16-36-33-23-5-3-4-6-24(23)34-36/h3-12,25,27H,13-17H2,1-2H3,(H,31,37)(H,32,39)/t25-,27-/m0/s1
• InChIKey: ZYBRBENRPGZHPS-BDYUSTAISA-N
• XLogP: 1.55
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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 164691480) is (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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 COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)Cn3nc4ccccc4n3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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 ZYBRBENRPGZHPS-BDYUSTAISA-N. The full InChI is InChI=1S/C30H30N6O7/c1-40-21-9-19-10-22(11-21)42-17-28(37)31-13-18-7-8-20(12-26(18)41-2)43-27-15-35(14-25(27)32-30(19)39)29(38)16-36-33-23-5-3-4-6-24(23)34-36/h3-12,25,27H,13-17H2,1-2H3,(H,31,37)(H,32,39)/t25-,27-/m0/s1.

What are the key properties of (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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 586.61 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-12,21-dimethoxy-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 164691480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).