(3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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

C34H34N4O6 — CID 164699563

About (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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 164699563) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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: 164699563
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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(Cc3ccc(-c4ccccn4)cc3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C34H34N4O6/c1-41-27-13-25-14-28(15-27)43-21-33(39)36-17-24-10-11-26(16-31(24)42-2)44-32-20-38(19-30(32)37-34(25)40)18-22-6-8-23(9-7-22)29-5-3-4-12-35-29/h3-16,30,32H,17-21H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
• InChIKey: JRLPFYMIWPBDPA-CDZUIXILSA-N
• XLogP: 3.84
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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 164699563) is (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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(Cc3ccc(-c4ccccn4)cc3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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 JRLPFYMIWPBDPA-CDZUIXILSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-41-27-13-25-14-28(15-27)43-21-33(39)36-17-24-10-11-26(16-31(24)42-2)44-32-20-38(19-30(32)37-34(25)40)18-22-6-8-23(9-7-22)29-5-3-4-12-35-29/h3-16,30,32H,17-21H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1.

What are the key properties of (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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 594.67 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-12,21-dimethoxy-5-[(4-pyridin-2-ylphenyl)methyl]-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 164699563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).