(3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

C32H36N4O8 — CID 170504919

About (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione

(3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (PubChem CID 170504919) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• PubChem CID: 170504919
• Molecular Formula: C32H36N4O8
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.25
• IUPAC Name: (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3cc(C)[nH]c(=O)c3)CC[C@@H]1O2
• InChI: InChI=1S/C32H36N4O8/c1-19-12-22(14-30(38)34-19)32(40)36-11-10-25-24(17-36)35-31(39)18-43-28-13-20(4-8-26(28)41-2)5-9-29(37)33-16-21-6-7-23(44-25)15-27(21)42-3/h4,6-8,12-15,24-25H,5,9-11,16-18H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t24-,25+/m1/s1
• InChIKey: CBZOAOIDMQRGPR-RPBOFIJWSA-N
• XLogP: 2.12
• TPSA: 148.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The IUPAC name of (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione (CID 170504919) is (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione.

What is the SMILES notation for (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The canonical SMILES for (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is COc1cc2ccc1CNC(=O)CCc1ccc(OC)c(c1)OCC(=O)N[C@@H]1CN(C(=O)c3cc(C)[nH]c(=O)c3)CC[C@@H]1O2.

What is the InChIKey of (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

The InChIKey is CBZOAOIDMQRGPR-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-19-12-22(14-30(38)34-19)32(40)36-11-10-25-24(17-36)35-31(39)18-43-28-13-20(4-8-26(28)41-2)5-9-29(37)33-16-21-6-7-23(44-25)15-27(21)42-3/h4,6-8,12-15,24-25H,5,9-11,16-18H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t24-,25+/m1/s1.

What are the key properties of (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione?

(3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione has a molecular weight of 604.66 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-14,24-dimethoxy-6-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.2.2.113,17.03,8]octacosa-1(25),13,15,17(28),23,26-hexaene-10,20-dione is sourced from PubChem (CID 170504919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).