4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

C28H27N5O5S — CID 121481006

IUPAC4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(NC2=NC3(N4CCC(NC(=O)c5ccc(C(=O)O)cc5)C4)C=C(C3)c3scnc32)cc1OC
InChIInChI=1S/C28H27N5O5S/c1-37-21-8-7-19(11-22(21)38-2)30-25-23-24(39-15-29-23)18-12-28(13-18,32-25)33-10-9-20(14-33)31-26(34)16-3-5-17(6-4-16)27(35)36/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H,30,32)(H,31,34)(H,35,36)
InChIKeyPWSVRBHYHXGZCG-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.72
Rot. Bonds7

About 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid

4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid (PubChem CID 121481006) has the molecular formula C28H27N5O5S and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
PubChem CID121481006
Molecular FormulaC28H27N5O5S
Molecular Weight545.62 g/mol
Exact Mass545.17
IUPAC Name4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(NC2=NC3(N4CCC(NC(=O)c5ccc(C(=O)O)cc5)C4)C=C(C3)c3scnc32)cc1OC
InChIInChI=1S/C28H27N5O5S/c1-37-21-8-7-19(11-22(21)38-2)30-25-23-24(39-15-29-23)18-12-28(13-18,32-25)33-10-9-20(14-33)31-26(34)16-3-5-17(6-4-16)27(35)36/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H,30,32)(H,31,34)(H,35,36)
InChIKeyPWSVRBHYHXGZCG-UHFFFAOYSA-N
XLogP3.72
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid with MolForge

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Related Compounds

4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid;methyl 4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoate
CID 159773319
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
N-cyclohexyl-6-(3,4-dimethoxyanilino)pyridine-3-carboxamide
CID 5049567
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144613
4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]-2-methoxybenzoate
CID 86671782
N-cyclopropyl-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955471
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597214
N-cyclopentyl-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109341510
3,4-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 5017279
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559154
3-N-cyclopropyl-1-N-(3,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109050802

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid (CID 121481006) is 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid is COc1ccc(NC2=NC3(N4CCC(NC(=O)c5ccc(C(=O)O)cc5)C4)C=C(C3)c3scnc32)cc1OC.
What is the InChIKey of 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is PWSVRBHYHXGZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-37-21-8-7-19(11-22(21)38-2)30-25-23-24(39-15-29-23)18-12-28(13-18,32-25)33-10-9-20(14-33)31-26(34)16-3-5-17(6-4-16)27(35)36/h3-8,11-12,15,20H,9-10,13-14H2,1-2H3,(H,30,32)(H,31,34)(H,35,36).
What are the key properties of 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid?
4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 545.62 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[7-(3,4-dimethoxyanilino)-3-thia-5,8-diazatricyclo[7.1.1.02,6]undeca-1(10),2(6),4,7-tetraen-9-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 121481006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).