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

C25H27N5O4 — CID 172668827

IUPAC22-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
SMILESO=C1CN(C(=O)c2cn[nH]c2)CCCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C25H27N5O4/c31-22-7-6-17-8-10-26-23(32)16-30(25(34)20-14-28-29-15-20)11-2-1-9-27-24(33)19-5-3-4-18(13-19)21(22)12-17/h3-7,12-15,31H,1-2,8-11,16H2,(H,26,32)(H,27,33)(H,28,29)
InChIKeySQFYAYIXXHNKNX-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.11
Rot. Bonds1

About 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

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 (PubChem CID 172668827) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-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
PubChem CID172668827
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name22-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
SMILESO=C1CN(C(=O)c2cn[nH]c2)CCCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C25H27N5O4/c31-22-7-6-17-8-10-26-23(32)16-30(25(34)20-14-28-29-15-20)11-2-1-9-27-24(33)19-5-3-4-18(13-19)21(22)12-17/h3-7,12-15,31H,1-2,8-11,16H2,(H,26,32)(H,27,33)(H,28,29)
InChIKeySQFYAYIXXHNKNX-UHFFFAOYSA-N
XLogP2.11
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
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-[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
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
3-fluoro-23-hydroxy-12-(6-methoxypyridine-3-carbonyl)-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2,4,6(25),20(24),21-hexaene-7,16-dione
CID 172661572
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CN(C(=O)c2cn[nH]c2)CCCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 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?
The InChIKey is SQFYAYIXXHNKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c31-22-7-6-17-8-10-26-23(32)16-30(25(34)20-14-28-29-15-20)11-2-1-9-27-24(33)19-5-3-4-18(13-19)21(22)12-17/h3-7,12-15,31H,1-2,8-11,16H2,(H,26,32)(H,27,33)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 461.52 g/mol, XLogP of 2.11, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172668827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).