N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide

C33H40N6O6 — CID 122165116

About N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide

N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide (PubChem CID 122165116) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide
• PubChem CID: 122165116
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(CN2CCN3C(=O)c4ccc(-c5cnn(C)c5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1
• InChI: InChI=1S/C33H40N6O6/c1-21(40)36-25-6-3-22(4-7-25)18-38-12-13-39-28(20-38)32(42)34-17-31-29(41)10-8-26(45-31)11-14-44-30-15-23(5-9-27(30)33(39)43)24-16-35-37(2)19-24/h3-7,9,15-16,19,26,28-29,31,41H,8,10-14,17-18,20H2,1-2H3,(H,34,42)(H,36,40)/t26-,28-,29-,31+/m0/s1
• InChIKey: WOQHAZPYTQDMAV-YQOCYVMFSA-N
• XLogP: 2.18
• TPSA: 138.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide?

The IUPAC name of N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide (CID 122165116) is N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCN3C(=O)c4ccc(-c5cnn(C)c5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1.

What is the InChIKey of N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide?

The InChIKey is WOQHAZPYTQDMAV-YQOCYVMFSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-21(40)36-25-6-3-22(4-7-25)18-38-12-13-39-28(20-38)32(42)34-17-31-29(41)10-8-26(45-31)11-14-44-30-15-23(5-9-27(30)33(39)43)24-16-35-37(2)19-24/h3-7,9,15-16,19,26,28-29,31,41H,8,10-14,17-18,20H2,1-2H3,(H,34,42)(H,36,40)/t26-,28-,29-,31+/m0/s1.

What are the key properties of N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide?

N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide has a molecular weight of 616.72 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 122165116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).