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

C32H33N5O5S — CID 172663877

IUPAC23-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
SMILESO=C1CCCN(C(=O)c2ccc(CSc3ncccn3)o2)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C32H33N5O5S/c38-27-10-8-22-12-16-33-29(39)7-2-17-37(18-4-15-34-30(40)24-6-1-5-23(20-24)26(27)19-22)31(41)28-11-9-25(42-28)21-43-32-35-13-3-14-36-32/h1,3,5-6,8-11,13-14,19-20,38H,2,4,7,12,15-18,21H2,(H,33,39)(H,34,40)
InChIKeyHPUPIILIORUIHU-UHFFFAOYSA-N
MW599.71 g/mol
LogP4.45
Rot. Bonds4

About 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

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 (PubChem CID 172663877) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-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
PubChem CID172663877
Molecular FormulaC32H33N5O5S
Molecular Weight599.71 g/mol
Exact Mass599.22
IUPAC Name23-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
SMILESO=C1CCCN(C(=O)c2ccc(CSc3ncccn3)o2)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1
InChIInChI=1S/C32H33N5O5S/c38-27-10-8-22-12-16-33-29(39)7-2-17-37(18-4-15-34-30(40)24-6-1-5-23(20-24)26(27)19-22)31(41)28-11-9-25(42-28)21-43-32-35-13-3-14-36-32/h1,3,5-6,8-11,13-14,19-20,38H,2,4,7,12,15-18,21H2,(H,33,39)(H,34,40)
InChIKeyHPUPIILIORUIHU-UHFFFAOYSA-N
XLogP4.45
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[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-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-(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
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
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
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
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCN(C(=O)c2ccc(CSc3ncccn3)o2)CCCNC(=O)c2cccc(c2)-c2cc(ccc2O)CCN1.
What is the InChIKey of 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?
The InChIKey is HPUPIILIORUIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5S/c38-27-10-8-22-12-16-33-29(39)7-2-17-37(18-4-15-34-30(40)24-6-1-5-23(20-24)26(27)19-22)31(41)28-11-9-25(42-28)21-43-32-35-13-3-14-36-32/h1,3,5-6,8-11,13-14,19-20,38H,2,4,7,12,15-18,21H2,(H,33,39)(H,34,40).
What are the key properties of 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?
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 has a molecular weight of 599.71 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172663877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).