(1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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

C28H38N6O5 — CID 122165153

IUPAC(1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCC5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C28H38N6O5/c1-37-18-19-16-34(31-30-19)23-10-9-21-11-14-38-25-8-3-2-7-22(25)28(36)33-13-12-32(20-5-4-6-20)17-24(33)27(35)29-15-26(23)39-21/h2-3,7-8,16,20-21,23-24,26H,4-6,9-15,17-18H2,1H3,(H,29,35)/t21-,23+,24-,26+/m0/s1
InChIKeyOBXLKJVYHYTZDJ-GEMTWJNPSA-N
MW538.65 g/mol
LogP1.79
Rot. Bonds4

About (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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-cyclobutyl-24-[4-(methoxymethyl)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 122165153) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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-cyclobutyl-24-[4-(methoxymethyl)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 CID122165153
Molecular FormulaC28H38N6O5
Molecular Weight538.65 g/mol
Exact Mass538.29
IUPAC Name(1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCC5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C28H38N6O5/c1-37-18-19-16-34(31-30-19)23-10-9-21-11-14-38-25-8-3-2-7-22(25)28(36)33-13-12-32(20-5-4-6-20)17-24(33)27(35)29-15-26(23)39-21/h2-3,7-8,16,20-21,23-24,26H,4-6,9-15,17-18H2,1H3,(H,29,35)/t21-,23+,24-,26+/m0/s1
InChIKeyOBXLKJVYHYTZDJ-GEMTWJNPSA-N
XLogP1.79
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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-cyclobutyl-24-[4-(methoxymethyl)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 122165153) is (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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-cyclobutyl-24-[4-(methoxymethyl)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-cyclobutyl-24-[4-(methoxymethyl)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 COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCC5)C[C@H]4C(=O)NC[C@H]2O3)nn1.
What is the InChIKey of (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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 OBXLKJVYHYTZDJ-GEMTWJNPSA-N. The full InChI is InChI=1S/C28H38N6O5/c1-37-18-19-16-34(31-30-19)23-10-9-21-11-14-38-25-8-3-2-7-22(25)28(36)33-13-12-32(20-5-4-6-20)17-24(33)27(35)29-15-26(23)39-21/h2-3,7-8,16,20-21,23-24,26H,4-6,9-15,17-18H2,1H3,(H,29,35)/t21-,23+,24-,26+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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-cyclobutyl-24-[4-(methoxymethyl)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 538.65 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24R)-7-cyclobutyl-24-[4-(methoxymethyl)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 122165153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).