(3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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

C29H30N4O8 — CID 164697982

About (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-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 164697982) has the molecular formula C29H30N4O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-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: 164697982
• Molecular Formula: C29H30N4O8
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.21
• IUPAC Name: (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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)c3ccnc(OC)c3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C29H30N4O8/c1-37-21-8-19-9-22(11-21)40-16-26(34)31-13-18-4-5-20(12-24(18)38-2)41-25-15-33(14-23(25)32-28(19)35)29(36)17-6-7-30-27(10-17)39-3/h4-12,23,25H,13-16H2,1-3H3,(H,31,34)(H,32,35)/t23-,25-/m0/s1
• InChIKey: UNMIQDNEIPUKGL-ZCYQVOJMSA-N
• XLogP: 1.82
• TPSA: 137.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-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 164697982) is (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-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)c3ccnc(OC)c3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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 UNMIQDNEIPUKGL-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H30N4O8/c1-37-21-8-19-9-22(11-21)40-16-26(34)31-13-18-4-5-20(12-24(18)38-2)41-25-15-33(14-23(25)32-28(19)35)29(36)17-6-7-30-27(10-17)39-3/h4-12,23,25H,13-16H2,1-3H3,(H,31,34)(H,32,35)/t23-,25-/m0/s1.

What are the key properties of (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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-(2-methoxypyridine-4-carbonyl)-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 562.58 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-12,21-dimethoxy-5-(2-methoxypyridine-4-carbonyl)-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 164697982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).