(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

C33H49N7O5 — CID 122165196

About (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 122165196) has the molecular formula C33H49N7O5 and a molecular weight of 623.80 g/mol. Its IUPAC name is (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.

Molecular Properties

• Compound Name: (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
• PubChem CID: 122165196
• Molecular Formula: C33H49N7O5
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.38
• IUPAC Name: (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
• SMILES: CC(C)(C)CCN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](n4cc(CN5CCOCC5)nn4)[C@@H](CNC(=O)[C@@H]2C1)O3
• InChI: InChI=1S/C33H49N7O5/c1-33(2,3)11-12-37-13-14-39-28(23-37)31(41)34-20-30-27(40-22-24(35-36-40)21-38-15-18-43-19-16-38)9-8-25(45-30)10-17-44-29-7-5-4-6-26(29)32(39)42/h4-7,22,25,27-28,30H,8-21,23H2,1-3H3,(H,34,41)/t25-,27+,28-,30+/m0/s1
• InChIKey: YTBOYSJJPZETFP-RKDXIHMYSA-N
• XLogP: 2.36
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?

The IUPAC name of (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165196) is (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.

What is the SMILES notation for (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?

The canonical SMILES for (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is CC(C)(C)CCN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](n4cc(CN5CCOCC5)nn4)[C@@H](CNC(=O)[C@@H]2C1)O3.

What is the InChIKey of (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?

The InChIKey is YTBOYSJJPZETFP-RKDXIHMYSA-N. The full InChI is InChI=1S/C33H49N7O5/c1-33(2,3)11-12-37-13-14-39-28(23-37)31(41)34-20-30-27(40-22-24(35-36-40)21-38-15-18-43-19-16-38)9-8-25(45-30)10-17-44-29-7-5-4-6-26(29)32(39)42/h4-7,22,25,27-28,30H,8-21,23H2,1-3H3,(H,34,41)/t25-,27+,28-,30+/m0/s1.

What are the key properties of (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?

(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione has a molecular weight of 623.80 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is sourced from PubChem (CID 122165196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).