22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione

C32H37N3O5 — CID 172663912

IUPAC22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
SMILESCc1ccc(C)c(OCC(=O)N2CCCCNC(=O)c3cccc(c3)-c3cc(ccc3O)CCNC(=O)C2)c1C
InChIInChI=1S/C32H37N3O5/c1-21-9-10-22(2)31(23(21)3)40-20-30(38)35-16-5-4-14-34-32(39)26-8-6-7-25(18-26)27-17-24(11-12-28(27)36)13-15-33-29(37)19-35/h6-12,17-18,36H,4-5,13-16,19-20H2,1-3H3,(H,33,37)(H,34,39)
InChIKeyNNMMOVJIQGAWOI-UHFFFAOYSA-N
MW543.66 g/mol
LogP4.07
Rot. Bonds3

About 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione

22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione (PubChem CID 172663912) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione.

Molecular Properties

Compound Name22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
PubChem CID172663912
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Name22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
SMILESCc1ccc(C)c(OCC(=O)N2CCCCNC(=O)c3cccc(c3)-c3cc(ccc3O)CCNC(=O)C2)c1C
InChIInChI=1S/C32H37N3O5/c1-21-9-10-22(2)31(23(21)3)40-20-30(38)35-16-5-4-14-34-32(39)26-8-6-7-25(18-26)27-17-24(11-12-28(27)36)13-15-33-29(37)19-35/h6-12,17-18,36H,4-5,13-16,19-20H2,1-3H3,(H,33,37)(H,34,39)
InChIKeyNNMMOVJIQGAWOI-UHFFFAOYSA-N
XLogP4.07
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione with MolForge

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Related Compounds

22-hydroxy-13-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172666326
22-hydroxy-13-(1H-pyrazole-4-carbonyl)-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172668827
13-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutanoyl]-22-hydroxy-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione
CID 172663870
23-hydroxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione;hydrochloride
CID 172897234
23-hydroxy-12-(3-pyrazin-2-ylpropanoyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172666391
23-hydroxy-12-(4-piperidin-1-ylbenzoyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673611
23-hydroxy-12-(1H-pyrrole-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172668826
23-hydroxy-12-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172661610
23-hydroxy-12-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-carbonyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172663877
4-[2-(2,5-dimethylphenoxy)acetyl]-1,4-diazepan-2-one
CID 62896074
12-acetyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172673572
12-benzoyl-23-hydroxy-5-methoxy-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172668846

Frequently Asked Questions

What is the IUPAC name of 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione?
The IUPAC name of 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione (CID 172663912) is 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione.
What is the SMILES notation for 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione?
The canonical SMILES for 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione is Cc1ccc(C)c(OCC(=O)N2CCCCNC(=O)c3cccc(c3)-c3cc(ccc3O)CCNC(=O)C2)c1C.
What is the InChIKey of 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione?
The InChIKey is NNMMOVJIQGAWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-21-9-10-22(2)31(23(21)3)40-20-30(38)35-16-5-4-14-34-32(39)26-8-6-7-25(18-26)27-17-24(11-12-28(27)36)13-15-33-29(37)19-35/h6-12,17-18,36H,4-5,13-16,19-20H2,1-3H3,(H,33,37)(H,34,39).
What are the key properties of 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione?
22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione has a molecular weight of 543.66 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-hydroxy-13-[2-(2,3,6-trimethylphenoxy)acetyl]-8,13,16-triazatricyclo[17.3.1.12,6]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-7,15-dione is sourced from PubChem (CID 172663912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).