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

C29H36N6O5S — CID 122165164

IUPAC(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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(Cc5ccsc5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C29H36N6O5S/c1-38-18-21-16-35(32-31-21)24-7-6-22-8-12-39-26-5-3-2-4-23(26)29(37)34-11-10-33(15-20-9-13-41-19-20)17-25(34)28(36)30-14-27(24)40-22/h2-5,9,13,16,19,22,24-25,27H,6-8,10-12,14-15,17-18H2,1H3,(H,30,36)/t22-,24+,25-,27+/m0/s1
InChIKeyQSXWPEBOBBLWLW-CFJXPYFLSA-N
MW580.71 g/mol
LogP2.50
Rot. Bonds5

About (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 122165164) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165164
Molecular FormulaC29H36N6O5S
Molecular Weight580.71 g/mol
Exact Mass580.25
IUPAC Name(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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(Cc5ccsc5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C29H36N6O5S/c1-38-18-21-16-35(32-31-21)24-7-6-22-8-12-39-26-5-3-2-4-23(26)29(37)34-11-10-33(15-20-9-13-41-19-20)17-25(34)28(36)30-14-27(24)40-22/h2-5,9,13,16,19,22,24-25,27H,6-8,10-12,14-15,17-18H2,1H3,(H,30,36)/t22-,24+,25-,27+/m0/s1
InChIKeyQSXWPEBOBBLWLW-CFJXPYFLSA-N
XLogP2.50
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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

Related Compounds

[1-[(3R,4R,6R)-4-hydroxy-6-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46903202
[1-[(2R,4S,5S)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903169
[1-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903072
(1R,5S,21S,24R)-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 122165151
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-propan-2-yl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165152
(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
(1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165155
(1R,5S,21S,24R)-7-(1-acetylpiperidin-4-yl)-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 122165157
(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-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 122165170
(1R,5S,21S,24R)-7-cyclopentyl-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 122165185
(1R,5S,21S,24R)-7-cyclohexyl-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 122165186
(1R,5S,21S,24R)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-7-piperidin-4-yl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165192

Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165164) is (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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(Cc5ccsc5)C[C@H]4C(=O)NC[C@H]2O3)nn1.
What is the InChIKey of (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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 QSXWPEBOBBLWLW-CFJXPYFLSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-38-18-21-16-35(32-31-21)24-7-6-22-8-12-39-26-5-3-2-4-23(26)29(37)34-11-10-33(15-20-9-13-41-19-20)17-25(34)28(36)30-14-27(24)40-22/h2-5,9,13,16,19,22,24-25,27H,6-8,10-12,14-15,17-18H2,1H3,(H,30,36)/t22-,24+,25-,27+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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 580.71 g/mol, XLogP of 2.50, 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)-24-[4-(methoxymethyl)triazol-1-yl]-7-(thiophen-3-ylmethyl)-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 122165164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).