(3S,7S)-5-benzyl-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

C29H31N3O6 — CID 164690513

About (3S,7S)-5-benzyl-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-benzyl-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 164690513) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is (3S,7S)-5-benzyl-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-benzyl-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: 164690513
• Molecular Formula: C29H31N3O6
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.22
• IUPAC Name: (3S,7S)-5-benzyl-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(Cc3ccccc3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C29H31N3O6/c1-35-23-10-21-11-24(12-23)37-18-28(33)30-14-20-8-9-22(13-26(20)36-2)38-27-17-32(16-25(27)31-29(21)34)15-19-6-4-3-5-7-19/h3-13,25,27H,14-18H2,1-2H3,(H,30,33)(H,31,34)/t25-,27-/m0/s1
• InChIKey: WULJHVSXJAYGAL-BDYUSTAISA-N
• XLogP: 2.77
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-benzyl-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-benzyl-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 164690513) is (3S,7S)-5-benzyl-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-benzyl-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-benzyl-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(Cc3ccccc3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-5-benzyl-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 WULJHVSXJAYGAL-BDYUSTAISA-N. The full InChI is InChI=1S/C29H31N3O6/c1-35-23-10-21-11-24(12-23)37-18-28(33)30-14-20-8-9-22(13-26(20)36-2)38-27-17-32(16-25(27)31-29(21)34)15-19-6-4-3-5-7-19/h3-13,25,27H,14-18H2,1-2H3,(H,30,33)(H,31,34)/t25-,27-/m0/s1.

What are the key properties of (3S,7S)-5-benzyl-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-benzyl-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 517.58 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-benzyl-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 164690513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).