3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one

C31H28N4O5S — CID 158994733

IUPAC3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
SMILESC=CC(=O)N1C[C@H](CC(O)=c2sc3nccc4c3c2nc(=O)n4-c2ccc(Oc3ccccc3)cc2C)[C@@H](OC)C1
InChIInChI=1S/C31H28N4O5S/c1-4-26(37)34-16-19(25(17-34)39-3)15-24(36)29-28-27-23(12-13-32-30(27)41-29)35(31(38)33-28)22-11-10-21(14-18(22)2)40-20-8-6-5-7-9-20/h4-14,19,25,36H,1,15-17H2,2-3H3/t19-,25-/m0/s1
InChIKeyJDMVLZXOBXNXJS-DFBJGRDBSA-N
MW568.66 g/mol
LogP4.53
Rot. Bonds7

About 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one

3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one (PubChem CID 158994733) has the molecular formula C31H28N4O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
PubChem CID158994733
Molecular FormulaC31H28N4O5S
Molecular Weight568.66 g/mol
Exact Mass568.18
IUPAC Name3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one
SMILESC=CC(=O)N1C[C@H](CC(O)=c2sc3nccc4c3c2nc(=O)n4-c2ccc(Oc3ccccc3)cc2C)[C@@H](OC)C1
InChIInChI=1S/C31H28N4O5S/c1-4-26(37)34-16-19(25(17-34)39-3)15-24(36)29-28-27-23(12-13-32-30(27)41-29)35(31(38)33-28)22-11-10-21(14-18(22)2)40-20-8-6-5-7-9-20/h4-14,19,25,36H,1,15-17H2,2-3H3/t19-,25-/m0/s1
InChIKeyJDMVLZXOBXNXJS-DFBJGRDBSA-N
XLogP4.53
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
The IUPAC name of 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one (CID 158994733) is 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one.
What is the SMILES notation for 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
The canonical SMILES for 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one is C=CC(=O)N1C[C@H](CC(O)=c2sc3nccc4c3c2nc(=O)n4-c2ccc(Oc3ccccc3)cc2C)[C@@H](OC)C1.
What is the InChIKey of 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
The InChIKey is JDMVLZXOBXNXJS-DFBJGRDBSA-N. The full InChI is InChI=1S/C31H28N4O5S/c1-4-26(37)34-16-19(25(17-34)39-3)15-24(36)29-28-27-23(12-13-32-30(27)41-29)35(31(38)33-28)22-11-10-21(14-18(22)2)40-20-8-6-5-7-9-20/h4-14,19,25,36H,1,15-17H2,2-3H3/t19-,25-/m0/s1.
What are the key properties of 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one?
3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one has a molecular weight of 568.66 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]ethylidene]-7-(2-methyl-4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-6-one is sourced from PubChem (CID 158994733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).