2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid

C105H122N18O16S — CID 159890366

IUPAC2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2c(nc1-c1cc3ccccc3o1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1ccc3c(c1)OCO3)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1cccs1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCC1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCCC1)C=C(C(=O)O)C2.CC(C)c1nc2c(nc1N1CCOCC1)CC(C(=O)O)=C2
InChIInChI=1S/C20H19N3O3.C19H19N3O4.C18H25N3O2.C17H23N3O2.C16H17N3O2S.C15H19N3O3/c1-11(2)23(3)19-18(17-10-12-6-4-5-7-16(12)26-17)21-14-8-13(20(24)25)9-15(14)22-19;1-10(2)22(3)18-17(11-4-5-15-16(8-11)26-9-25-15)20-13-6-12(19(23)24)7-14(13)21-18;1-11(2)21(3)17-16(12-7-5-4-6-8-12)19-14-9-13(18(22)23)10-15(14)20-17;1-10(2)20(3)16-15(11-6-4-5-7-11)18-13-8-12(17(21)22)9-14(13)19-16;1-9(2)19(3)15-14(13-5-4-6-22-13)17-11-7-10(16(20)21)8-12(11)18-15;1-9(2)13-14(18-3-5-21-6-4-18)17-12-8-10(15(19)20)7-11(12)16-13/h4-8,10-11H,9H2,1-3H3,(H,24,25);4-6,8,10H,7,9H2,1-3H3,(H,23,24);9,11-12H,4-8,10H2,1-3H3,(H,22,23);8,10-11H,4-7,9H2,1-3H3,(H,21,22);4-7,9H,8H2,1-3H3,(H,20,21);7,9H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyNURFIRSKNJONTQ-UHFFFAOYSA-N
MW1924.31 g/mol
LogP17.43
Rot. Bonds23

About 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid

2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid (PubChem CID 159890366) has the molecular formula C105H122N18O16S and a molecular weight of 1924.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid
PubChem CID159890366
Molecular FormulaC105H122N18O16S
Molecular Weight1924.31 g/mol
Exact Mass1922.90
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid
SMILESCC(C)N(C)c1nc2c(nc1-c1cc3ccccc3o1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1ccc3c(c1)OCO3)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1cccs1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCC1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCCC1)C=C(C(=O)O)C2.CC(C)c1nc2c(nc1N1CCOCC1)CC(C(=O)O)=C2
InChIInChI=1S/C20H19N3O3.C19H19N3O4.C18H25N3O2.C17H23N3O2.C16H17N3O2S.C15H19N3O3/c1-11(2)23(3)19-18(17-10-12-6-4-5-7-16(12)26-17)21-14-8-13(20(24)25)9-15(14)22-19;1-10(2)22(3)18-17(11-4-5-15-16(8-11)26-9-25-15)20-13-6-12(19(23)24)7-14(13)21-18;1-11(2)21(3)17-16(12-7-5-4-6-8-12)19-14-9-13(18(22)23)10-15(14)20-17;1-10(2)20(3)16-15(11-6-4-5-7-11)18-13-8-12(17(21)22)9-14(13)19-16;1-9(2)19(3)15-14(13-5-4-6-22-13)17-11-7-10(16(20)21)8-12(11)18-15;1-9(2)13-14(18-3-5-21-6-4-18)17-12-8-10(15(19)20)7-11(12)16-13/h4-8,10-11H,9H2,1-3H3,(H,24,25);4-6,8,10H,7,9H2,1-3H3,(H,23,24);9,11-12H,4-8,10H2,1-3H3,(H,22,23);8,10-11H,4-7,9H2,1-3H3,(H,21,22);4-7,9H,8H2,1-3H3,(H,20,21);7,9H,3-6,8H2,1-2H3,(H,19,20)
InChIKeyNURFIRSKNJONTQ-UHFFFAOYSA-N
XLogP17.43
TPSA438.75 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.31
LogP ≤ 517.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid (CID 159890366) is 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid is CC(C)N(C)c1nc2c(nc1-c1cc3ccccc3o1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1ccc3c(c1)OCO3)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1-c1cccs1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCC1)C=C(C(=O)O)C2.CC(C)N(C)c1nc2c(nc1C1CCCCC1)C=C(C(=O)O)C2.CC(C)c1nc2c(nc1N1CCOCC1)CC(C(=O)O)=C2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid?
The InChIKey is NURFIRSKNJONTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3.C19H19N3O4.C18H25N3O2.C17H23N3O2.C16H17N3O2S.C15H19N3O3/c1-11(2)23(3)19-18(17-10-12-6-4-5-7-16(12)26-17)21-14-8-13(20(24)25)9-15(14)22-19;1-10(2)22(3)18-17(11-4-5-15-16(8-11)26-9-25-15)20-13-6-12(19(23)24)7-14(13)21-18;1-11(2)21(3)17-16(12-7-5-4-6-8-12)19-14-9-13(18(22)23)10-15(14)20-17;1-10(2)20(3)16-15(11-6-4-5-7-11)18-13-8-12(17(21)22)9-14(13)19-16;1-9(2)19(3)15-14(13-5-4-6-22-13)17-11-7-10(16(20)21)8-12(11)18-15;1-9(2)13-14(18-3-5-21-6-4-18)17-12-8-10(15(19)20)7-11(12)16-13/h4-8,10-11H,9H2,1-3H3,(H,24,25);4-6,8,10H,7,9H2,1-3H3,(H,23,24);9,11-12H,4-8,10H2,1-3H3,(H,22,23);8,10-11H,4-7,9H2,1-3H3,(H,21,22);4-7,9H,8H2,1-3H3,(H,20,21);7,9H,3-6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid has a molecular weight of 1924.31 g/mol, XLogP of 17.43, 23 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclohexyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;2-cyclopentyl-3-[methyl(propan-2-yl)amino]-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-[methyl(propan-2-yl)amino]-2-thiophen-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid;3-morpholin-4-yl-2-propan-2-yl-5H-cyclopenta[b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 159890366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).