10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one

C31H38ClN11O5S — CID 159704931

IUPAC10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1-c1[nH]c2c(c1Cl)n(CCC)c(=O)n1cnnc21.O=c1nccc2n1CN=N2
InChIInChI=1S/C26H34ClN7O4S.C5H4N4O/c1-5-9-33-24-21(27)22(29-23(24)25-30-28-16-34(25)26(33)35)19-15-18(7-8-20(19)38-14-6-2)39(36,37)32-12-10-31(11-13-32)17(3)4;10-5-6-2-1-4-8-7-3-9(4)5/h7-8,15-17,29H,5-6,9-14H2,1-4H3;1-2H,3H2
InChIKeyMYBZZPPTHWDIFN-UHFFFAOYSA-N
MW712.24 g/mol
LogP3.90
Rot. Bonds9

About 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one

10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one (PubChem CID 159704931) has the molecular formula C31H38ClN11O5S and a molecular weight of 712.24 g/mol. Its IUPAC name is 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one.

Molecular Properties

Compound Name10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one
PubChem CID159704931
Molecular FormulaC31H38ClN11O5S
Molecular Weight712.24 g/mol
Exact Mass711.25
IUPAC Name10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1-c1[nH]c2c(c1Cl)n(CCC)c(=O)n1cnnc21.O=c1nccc2n1CN=N2
InChIInChI=1S/C26H34ClN7O4S.C5H4N4O/c1-5-9-33-24-21(27)22(29-23(24)25-30-28-16-34(25)26(33)35)19-15-18(7-8-20(19)38-14-6-2)39(36,37)32-12-10-31(11-13-32)17(3)4;10-5-6-2-1-4-8-7-3-9(4)5/h7-8,15-17,29H,5-6,9-14H2,1-4H3;1-2H,3H2
InChIKeyMYBZZPPTHWDIFN-UHFFFAOYSA-N
XLogP3.90
TPSA177.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.24
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one with MolForge

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Related Compounds

3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide
CID 136650957
8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788386
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
3-(10-bromo-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135724366
11-[5-[[(3R,8aS)-3-methyl-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-propoxyphenyl]-10-iodo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one
CID 136648442
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788397
8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
N-(4-methylpiperazin-1-yl)-3-[6-(2-methylpropyl)-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl]-4-propoxybenzenesulfonamide
CID 135788451
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
CID 135788436
6-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-7-iodo-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 22325567
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135484072

Frequently Asked Questions

What is the IUPAC name of 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one?
The IUPAC name of 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one (CID 159704931) is 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one.
What is the SMILES notation for 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one?
The canonical SMILES for 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one is CCCOc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1-c1[nH]c2c(c1Cl)n(CCC)c(=O)n1cnnc21.O=c1nccc2n1CN=N2.
What is the InChIKey of 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one?
The InChIKey is MYBZZPPTHWDIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O4S.C5H4N4O/c1-5-9-33-24-21(27)22(29-23(24)25-30-28-16-34(25)26(33)35)19-15-18(7-8-20(19)38-14-6-2)39(36,37)32-12-10-31(11-13-32)17(3)4;10-5-6-2-1-4-8-7-3-9(4)5/h7-8,15-17,29H,5-6,9-14H2,1-4H3;1-2H,3H2.
What are the key properties of 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one?
10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one has a molecular weight of 712.24 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one is sourced from PubChem (CID 159704931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).