12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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

C33H41N5O5 — CID 172659168

IUPAC12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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
SMILESCOc1ccc2cc1C(=O)NCCCN(C(=O)c1cn[nH]c1C1CCCCC1)CCCC(=O)NCCc1ccc(O)c-2c1
InChIInChI=1S/C33H41N5O5/c1-43-29-13-11-24-20-26(29)32(41)35-15-6-18-38(33(42)27-21-36-37-31(27)23-7-3-2-4-8-23)17-5-9-30(40)34-16-14-22-10-12-28(39)25(24)19-22/h10-13,19-21,23,39H,2-9,14-18H2,1H3,(H,34,40)(H,35,41)(H,36,37)
InChIKeyIRCVYDQSCXMJMB-UHFFFAOYSA-N
MW587.72 g/mol
LogP4.55
Rot. Bonds3

About 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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

12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 (PubChem CID 172659168) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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.

Molecular Properties

Compound Name12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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
PubChem CID172659168
Molecular FormulaC33H41N5O5
Molecular Weight587.72 g/mol
Exact Mass587.31
IUPAC Name12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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
SMILESCOc1ccc2cc1C(=O)NCCCN(C(=O)c1cn[nH]c1C1CCCCC1)CCCC(=O)NCCc1ccc(O)c-2c1
InChIInChI=1S/C33H41N5O5/c1-43-29-13-11-24-20-26(29)32(41)35-15-6-18-38(33(42)27-21-36-37-31(27)23-7-3-2-4-8-23)17-5-9-30(40)34-16-14-22-10-12-28(39)25(24)19-22/h10-13,19-21,23,39H,2-9,14-18H2,1H3,(H,34,40)(H,35,41)(H,36,37)
InChIKeyIRCVYDQSCXMJMB-UHFFFAOYSA-N
XLogP4.55
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 with MolForge

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Related Compounds

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
23-hydroxy-5-methoxy-12-(4-methyl-1,3-oxazole-5-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 172673626
23-hydroxy-5-methoxy-12-(1H-pyrrolo[2,3-b]pyridine-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 172659153
23-hydroxy-5-methoxy-12-[3-(2-oxo-1-pyridinyl)propanoyl]-8,12,17-triazatricyclo[18.3.1.12,6]pentacosa-1(23),2(25),3,5,20(24),21-hexaene-7,16-dione
CID 172666398
12-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)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 172673580
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
(5-cyclohexyl-1H-pyrazol-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70762215
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
3-fluoro-23-hydroxy-12-([1,2,4]triazolo[4,3-a]pyridine-8-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 172671306
methyl 4-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperazine-1-carboxylate
CID 70755411

Frequently Asked Questions

What is the IUPAC name of 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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?
The IUPAC name of 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 172659168) is 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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.
What is the SMILES notation for 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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?
The canonical SMILES for 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 is COc1ccc2cc1C(=O)NCCCN(C(=O)c1cn[nH]c1C1CCCCC1)CCCC(=O)NCCc1ccc(O)c-2c1.
What is the InChIKey of 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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?
The InChIKey is IRCVYDQSCXMJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-43-29-13-11-24-20-26(29)32(41)35-15-6-18-38(33(42)27-21-36-37-31(27)23-7-3-2-4-8-23)17-5-9-30(40)34-16-14-22-10-12-28(39)25(24)19-22/h10-13,19-21,23,39H,2-9,14-18H2,1H3,(H,34,40)(H,35,41)(H,36,37).
What are the key properties of 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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?
12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 has a molecular weight of 587.72 g/mol, XLogP of 4.55, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 is sourced from PubChem (CID 172659168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).