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

C27H32IN7O4S — CID 136648442

IUPAC11-[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
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@@H]3CC=CN3C[C@H]2C)cc1-c1[nH]c2c(c1I)n(CCC)c(=O)n1cnnc21
InChIInChI=1S/C27H32IN7O4S/c1-4-10-33-25-22(28)23(30-24(25)26-31-29-16-34(26)27(33)36)20-13-19(8-9-21(20)39-12-5-2)40(37,38)35-15-18-7-6-11-32(18)14-17(35)3/h6,8-9,11,13,16-18,30H,4-5,7,10,12,14-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyRUUKDFHWRXDYML-MSOLQXFVSA-N
MW677.57 g/mol
LogP3.82
Rot. Bonds8

About 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

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 (PubChem CID 136648442) has the molecular formula C27H32IN7O4S and a molecular weight of 677.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID136648442
Molecular FormulaC27H32IN7O4S
Molecular Weight677.57 g/mol
Exact Mass677.13
IUPAC Name11-[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
SMILESCCCOc1ccc(S(=O)(=O)N2C[C@@H]3CC=CN3C[C@H]2C)cc1-c1[nH]c2c(c1I)n(CCC)c(=O)n1cnnc21
InChIInChI=1S/C27H32IN7O4S/c1-4-10-33-25-22(28)23(30-24(25)26-31-29-16-34(26)27(33)36)20-13-19(8-9-21(20)39-12-5-2)40(37,38)35-15-18-7-6-11-32(18)14-17(35)3/h6,8-9,11,13,16-18,30H,4-5,7,10,12,14-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyRUUKDFHWRXDYML-MSOLQXFVSA-N
XLogP3.82
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 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
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
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
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
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
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-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788397
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
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
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
7-bromo-6-[2-ethoxy-5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10167850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(S(=O)(=O)N2C[C@@H]3CC=CN3C[C@H]2C)cc1-c1[nH]c2c(c1I)n(CCC)c(=O)n1cnnc21.
What is the InChIKey of 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?
The InChIKey is RUUKDFHWRXDYML-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H32IN7O4S/c1-4-10-33-25-22(28)23(30-24(25)26-31-29-16-34(26)27(33)36)20-13-19(8-9-21(20)39-12-5-2)40(37,38)35-15-18-7-6-11-32(18)14-17(35)3/h6,8-9,11,13,16-18,30H,4-5,7,10,12,14-15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 677.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).