(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

C34H40N4O5 — CID 131892772

About (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione

(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (PubChem CID 131892772) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
• PubChem CID: 131892772
• Molecular Formula: C34H40N4O5
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.30
• IUPAC Name: (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
• SMILES: CN(C)Cc1cccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)c1
• InChI: InChI=1S/C34H40N4O5/c1-36(2)20-25-8-4-10-27(17-25)34(41)38-16-15-31-30(21-38)35-32(39)22-37(3)33(40)14-13-24-7-5-11-28(18-24)43-29-12-6-9-26(19-29)23-42-31/h4-12,17-19,30-31H,13-16,20-23H2,1-3H3,(H,35,39)/t30-,31+/m0/s1
• InChIKey: MGCRZQJDTORUDS-IOWSJCHKSA-N
• XLogP: 3.86
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

The IUPAC name of (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione (CID 131892772) is (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione.

What is the SMILES notation for (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

The canonical SMILES for (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is CN(C)Cc1cccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)c1.

What is the InChIKey of (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

The InChIKey is MGCRZQJDTORUDS-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-36(2)20-25-8-4-10-27(17-25)34(41)38-16-15-31-30(21-38)35-32(39)22-37(3)33(40)14-13-24-7-5-11-28(18-24)43-29-12-6-9-26(19-29)23-42-31/h4-12,17-19,30-31H,13-16,20-23H2,1-3H3,(H,35,39)/t30-,31+/m0/s1.

What are the key properties of (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione?

(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione has a molecular weight of 584.72 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione is sourced from PubChem (CID 131892772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).