(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

C31H34N4O6 — CID 164698767

About (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione

(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (PubChem CID 164698767) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• PubChem CID: 164698767
• Molecular Formula: C31H34N4O6
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione
• SMILES: COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)CCc3cccnc3)CC[C@H]1O2
• InChI: InChI=1S/C31H34N4O6/c1-20-5-7-22-14-27(20)40-19-29(36)33-17-23-8-9-24(15-28(23)39-2)41-26-11-13-35(18-25(26)34-31(22)38)30(37)10-6-21-4-3-12-32-16-21/h3-5,7-9,12,14-16,25-26H,6,10-11,13,17-19H2,1-2H3,(H,33,36)(H,34,38)/t25-,26+/m0/s1
• InChIKey: KYHKCQIMJVZGOL-IZZNHLLZSA-N
• XLogP: 2.82
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The IUPAC name of (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione (CID 164698767) is (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione.

What is the SMILES notation for (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The canonical SMILES for (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)CCc3cccnc3)CC[C@H]1O2.

What is the InChIKey of (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

The InChIKey is KYHKCQIMJVZGOL-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-20-5-7-22-14-27(20)40-19-29(36)33-17-23-8-9-24(15-28(23)39-2)41-26-11-13-35(18-25(26)34-31(22)38)30(37)10-6-21-4-3-12-32-16-21/h3-5,7-9,12,14-16,25-26H,6,10-11,13,17-19H2,1-2H3,(H,33,36)(H,34,38)/t25-,26+/m0/s1.

What are the key properties of (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione?

(3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione has a molecular weight of 558.64 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-22-methoxy-14-methyl-6-(3-pyridin-3-ylpropanoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(23),11(26),12,14,21,24-hexaene-10,18-dione is sourced from PubChem (CID 164698767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).