formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

C31H36N4O7 — CID 171712429

About formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione

formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (PubChem CID 171712429) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

Molecular Properties

• Compound Name: formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
• PubChem CID: 171712429
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione
• SMILES: COc1cc2ccc1OCC(=O)N[C@@H]1CN(Cc3ccccn3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.O=CO
• InChI: InChI=1S/C30H34N4O5.CH2O2/c1-37-28-16-21-7-11-27(28)38-20-30(36)33-25-19-34(18-23-4-2-3-14-31-23)15-13-26(25)39-24-9-5-22(6-10-24)17-32-29(35)12-8-21;2-1-3/h2-7,9-11,14,16,25-26H,8,12-13,15,17-20H2,1H3,(H,32,35)(H,33,36);1H,(H,2,3)/t25-,26-;/m1./s1
• InChIKey: JDFMVANMMCEFHE-JUJAXGASSA-N
• XLogP: 2.57
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The IUPAC name of formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione (CID 171712429) is formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione.

What is the SMILES notation for formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The canonical SMILES for formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is COc1cc2ccc1OCC(=O)N[C@@H]1CN(Cc3ccccn3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.O=CO.

What is the InChIKey of formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

The InChIKey is JDFMVANMMCEFHE-JUJAXGASSA-N. The full InChI is InChI=1S/C30H34N4O5.CH2O2/c1-37-28-16-21-7-11-27(28)38-20-30(36)33-25-19-34(18-23-4-2-3-14-31-23)15-13-26(25)39-24-9-5-22(6-10-24)17-32-29(35)12-8-21;2-1-3/h2-7,9-11,14,16,25-26H,8,12-13,15,17-20H2,1H3,(H,32,35)(H,33,36);1H,(H,2,3)/t25-,26-;/m1./s1.

What are the key properties of formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione?

formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione has a molecular weight of 576.65 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(3R,8R)-14-methoxy-6-(pyridin-2-ylmethyl)-2,12-dioxa-6,9,20-triazatetracyclo[20.2.2.213,16.03,8]octacosa-1(25),13,15,22(26),23,27-hexaene-10,19-dione is sourced from PubChem (CID 171712429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).