(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

C37H41N5O6 — CID 165418958

About (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione

(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (PubChem CID 165418958) has the molecular formula C37H41N5O6 and a molecular weight of 651.76 g/mol. Its IUPAC name is (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

Molecular Properties

• Compound Name: (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
• PubChem CID: 165418958
• Molecular Formula: C37H41N5O6
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.31
• IUPAC Name: (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
• SMILES: CC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3cccc(Cn4cccn4)c3)C[C@@H]1OCc1cccc(c1)O2
• InChI: InChI=1S/C37H41N5O6/c1-25(2)23-46-31-17-29-18-32(19-31)48-30-10-5-8-27(16-30)24-47-34-21-41(14-11-33(34)39-35(43)22-40(3)36(29)44)37(45)28-9-4-7-26(15-28)20-42-13-6-12-38-42/h4-10,12-13,15-19,25,33-34H,11,14,20-24H2,1-3H3,(H,39,43)/t33-,34-/m0/s1
• InChIKey: PVTGRAKIFNVCJW-HEVIKAOCSA-N
• XLogP: 4.76
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The IUPAC name of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione (CID 165418958) is (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione.

What is the SMILES notation for (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The canonical SMILES for (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is CC(C)COc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CCN(C(=O)c3cccc(Cn4cccn4)c3)C[C@@H]1OCc1cccc(c1)O2.

What is the InChIKey of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

The InChIKey is PVTGRAKIFNVCJW-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H41N5O6/c1-25(2)23-46-31-17-29-18-32(19-31)48-30-10-5-8-27(16-30)24-47-34-21-41(14-11-33(34)39-35(43)22-40(3)36(29)44)37(45)28-9-4-7-26(15-28)20-42-13-6-12-38-42/h4-10,12-13,15-19,25,33-34H,11,14,20-24H2,1-3H3,(H,39,43)/t33-,34-/m0/s1.

What are the key properties of (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione?

(10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione has a molecular weight of 651.76 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-19-methyl-23-(2-methylpropoxy)-12-[3-(pyrazol-1-ylmethyl)benzoyl]-2,9-dioxa-12,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione is sourced from PubChem (CID 165418958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).