(3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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

C32H37N5O6 — CID 170512298

About (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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 170512298) has the molecular formula C32H37N5O6 and a molecular weight of 587.68 g/mol. Its IUPAC name is (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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: 170512298
• Molecular Formula: C32H37N5O6
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.27
• IUPAC Name: (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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(C(=O)C3(Cn4ccnc4)CC3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2
• InChI: InChI=1S/C32H37N5O6/c1-41-28-16-22-4-8-27(28)42-19-30(39)35-25-18-37(31(40)32(11-12-32)20-36-15-13-33-21-36)14-10-26(25)43-24-6-2-23(3-7-24)17-34-29(38)9-5-22/h2-4,6-8,13,15-16,21,25-26H,5,9-12,14,17-20H2,1H3,(H,34,38)(H,35,39)/t25-,26-/m1/s1
• InChIKey: CKRMPQOBJJOYCI-CLJLJLNGSA-N
• XLogP: 2.48
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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 170512298) is (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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(C(=O)C3(Cn4ccnc4)CC3)CC[C@H]1Oc1ccc(cc1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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 CKRMPQOBJJOYCI-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H37N5O6/c1-41-28-16-22-4-8-27(28)42-19-30(39)35-25-18-37(31(40)32(11-12-32)20-36-15-13-33-21-36)14-10-26(25)43-24-6-2-23(3-7-24)17-34-29(38)9-5-22/h2-4,6-8,13,15-16,21,25-26H,5,9-12,14,17-20H2,1H3,(H,34,38)(H,35,39)/t25-,26-/m1/s1.

What are the key properties of (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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 587.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-6-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]-14-methoxy-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 170512298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).