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

C29H33N5O4 — CID 172666391

IUPAC23-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
SMILESO=C1CCCN(C(=O)CCc2cnccn2)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C29H33N5O4/c35-26-9-7-21-11-13-32-27(36)6-2-16-34(28(37)10-8-24-20-30-14-15-31-24)17-3-12-33-29(38)23-5-1-4-22(19-23)25(26)18-21/h1,4-5,7,9,14-15,18-20,35H,2-3,6,8,10-13,16-17H2,(H,32,36)(H,33,38)
InChIKeyDUGNRBXRZKLIRQ-UHFFFAOYSA-N
MW515.61 g/mol
LogP2.88
Rot. Bonds3

About 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

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 (PubChem CID 172666391) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID172666391
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name23-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
SMILESO=C1CCCN(C(=O)CCc2cnccn2)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C29H33N5O4/c35-26-9-7-21-11-13-32-27(36)6-2-16-34(28(37)10-8-24-20-30-14-15-31-24)17-3-12-33-29(38)23-5-1-4-22(19-23)25(26)18-21/h1,4-5,7,9,14-15,18-20,35H,2-3,6,8,10-13,16-17H2,(H,32,36)(H,33,38)
InChIKeyDUGNRBXRZKLIRQ-UHFFFAOYSA-N
XLogP2.88
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-[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
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
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
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
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-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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCN(C(=O)CCc2cnccn2)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 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?
The InChIKey is DUGNRBXRZKLIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c35-26-9-7-21-11-13-32-27(36)6-2-16-34(28(37)10-8-24-20-30-14-15-31-24)17-3-12-33-29(38)23-5-1-4-22(19-23)25(26)18-21/h1,4-5,7,9,14-15,18-20,35H,2-3,6,8,10-13,16-17H2,(H,32,36)(H,33,38).
What are the key properties of 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?
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 has a molecular weight of 515.61 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172666391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).