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

C32H39N5O6 — CID 122165108

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

(1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione (PubChem CID 122165108) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione.

Molecular Properties

• Compound Name: (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
• PubChem CID: 122165108
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
• SMILES: COc1cccc(CN2CCN3C(=O)c4ccc(-c5cnn(C)c5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1
• InChI: InChI=1S/C32H39N5O6/c1-35-19-23(16-34-35)22-6-8-26-29(15-22)42-13-10-24-7-9-28(38)30(43-24)17-33-31(39)27-20-36(11-12-37(27)32(26)40)18-21-4-3-5-25(14-21)41-2/h3-6,8,14-16,19,24,27-28,30,38H,7,9-13,17-18,20H2,1-2H3,(H,33,39)/t24-,27-,28-,30+/m0/s1
• InChIKey: IUJHWZCBNYDCEW-CGQUYWBPSA-N
• XLogP: 2.23
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione (CID 122165108) is (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione.

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

The canonical SMILES for (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione is COc1cccc(CN2CCN3C(=O)c4ccc(-c5cnn(C)c5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1.

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

The InChIKey is IUJHWZCBNYDCEW-CGQUYWBPSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-35-19-23(16-34-35)22-6-8-26-29(15-22)42-13-10-24-7-9-28(38)30(43-24)17-33-31(39)27-20-36(11-12-37(27)32(26)40)18-21-4-3-5-25(14-21)41-2/h3-6,8,14-16,19,24,27-28,30,38H,7,9-13,17-18,20H2,1-2H3,(H,33,39)/t24-,27-,28-,30+/m0/s1.

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

(1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione has a molecular weight of 589.69 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione is sourced from PubChem (CID 122165108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).