(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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

C29H37N3O5 — CID 170511968

About (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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

(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 170511968) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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: (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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: 170511968
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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(CC=C(C)C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
• InChI: InChI=1S/C29H37N3O5/c1-20(2)12-14-32-15-13-25-24(18-32)31-29(34)19-36-26-10-6-21(16-27(26)35-3)7-11-28(33)30-17-22-4-8-23(37-25)9-5-22/h4-6,8-10,12,16,24-25H,7,11,13-15,17-19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-/m1/s1
• InChIKey: XDIPCCOUDHUTBY-JWQCQUIFSA-N
• XLogP: 3.24
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 170511968) is (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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(CC=C(C)C)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 XDIPCCOUDHUTBY-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-20(2)12-14-32-15-13-25-24(18-32)31-29(34)19-36-26-10-6-21(16-27(26)35-3)7-11-28(33)30-17-22-4-8-23(37-25)9-5-22/h4-6,8-10,12,16,24-25H,7,11,13-15,17-19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-/m1/s1.

What are the key properties of (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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?

(3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 507.63 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-14-methoxy-6-(3-methylbut-2-enyl)-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 170511968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).