N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane

C123H135N25O15S — CID 161426627

IUPACN-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane
SMILESC.COc1cc(OC)cc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2CCC(N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C35H34N6O5.C33H32N6O6S.C27H33N7O2.C27H32N6O2.CH4/c1-44-26-16-25(17-27(19-26)45-2)39(13-7-14-40-34(42)28-8-3-4-9-29(28)35(40)43)24-11-12-30-31(18-24)38-32(21-36-30)23-20-37-41(22-23)33-10-5-6-15-46-33;1-44-25-15-24(16-26(18-25)45-2)38(11-6-12-39-32(40)27-7-4-5-8-28(27)33(39)41)23-9-10-29-30(17-23)36-31(20-34-29)22-19-35-37(21-22)13-14-46(3,42)43;1-32-17-19(15-30-32)27-16-29-25-6-5-21(13-26(25)31-27)34(9-4-8-33-10-7-20(28)18-33)22-11-23(35-2)14-24(12-22)36-3;1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-11-32-9-5-4-6-10-32)22-13-23(34-2)16-24(14-22)35-3;/h3-4,8-9,11-12,16-22,33H,5-7,10,13-15H2,1-2H3;4-5,7-10,15-21H,6,11-14H2,1-3H3;5-6,11-17,20H,4,7-10,18,28H2,1-3H3;7-8,13-19H,4-6,9-12H2,1-3H3;1H4
InChIKeyVXLCZHWPLIIWIH-UHFFFAOYSA-N
MW2235.66 g/mol
LogP19.33
Rot. Bonds39

About N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane

N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane (PubChem CID 161426627) has the molecular formula C123H135N25O15S and a molecular weight of 2235.66 g/mol. Its IUPAC name is N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane.

Molecular Properties

Compound NameN-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane
PubChem CID161426627
Molecular FormulaC123H135N25O15S
Molecular Weight2235.66 g/mol
Exact Mass2234.03
IUPAC NameN-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane
SMILESC.COc1cc(OC)cc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2CCC(N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C35H34N6O5.C33H32N6O6S.C27H33N7O2.C27H32N6O2.CH4/c1-44-26-16-25(17-27(19-26)45-2)39(13-7-14-40-34(42)28-8-3-4-9-29(28)35(40)43)24-11-12-30-31(18-24)38-32(21-36-30)23-20-37-41(22-23)33-10-5-6-15-46-33;1-44-25-15-24(16-26(18-25)45-2)38(11-6-12-39-32(40)27-7-4-5-8-28(27)33(39)41)23-9-10-29-30(17-23)36-31(20-34-29)22-19-35-37(21-22)13-14-46(3,42)43;1-32-17-19(15-30-32)27-16-29-25-6-5-21(13-26(25)31-27)34(9-4-8-33-10-7-20(28)18-33)22-11-23(35-2)14-24(12-22)36-3;1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-11-32-9-5-4-6-10-32)22-13-23(34-2)16-24(14-22)35-3;/h3-4,8-9,11-12,16-22,33H,5-7,10,13-15H2,1-2H3;4-5,7-10,15-21H,6,11-14H2,1-3H3;5-6,11-17,20H,4,7-10,18,28H2,1-3H3;7-8,13-19H,4-6,9-12H2,1-3H3;1H4
InChIKeyVXLCZHWPLIIWIH-UHFFFAOYSA-N
XLogP19.33
TPSA411.83 Ų
H-Bond Donors1
H-Bond Acceptors38
Rotatable Bonds39
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002235.66
LogP ≤ 519.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane?
The IUPAC name of N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane (CID 161426627) is N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane.
What is the SMILES notation for N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane?
The canonical SMILES for N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane is C.COc1cc(OC)cc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2C(=O)c3ccccc3C2=O)c2ccc3ncc(-c4cnn(CCS(C)(=O)=O)c4)nc3c2)c1.COc1cc(OC)cc(N(CCCN2CCC(N)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCN2CCCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane?
The InChIKey is VXLCZHWPLIIWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O5.C33H32N6O6S.C27H33N7O2.C27H32N6O2.CH4/c1-44-26-16-25(17-27(19-26)45-2)39(13-7-14-40-34(42)28-8-3-4-9-29(28)35(40)43)24-11-12-30-31(18-24)38-32(21-36-30)23-20-37-41(22-23)33-10-5-6-15-46-33;1-44-25-15-24(16-26(18-25)45-2)38(11-6-12-39-32(40)27-7-4-5-8-28(27)33(39)41)23-9-10-29-30(17-23)36-31(20-34-29)22-19-35-37(21-22)13-14-46(3,42)43;1-32-17-19(15-30-32)27-16-29-25-6-5-21(13-26(25)31-27)34(9-4-8-33-10-7-20(28)18-33)22-11-23(35-2)14-24(12-22)36-3;1-31-19-20(17-29-31)27-18-28-25-8-7-21(15-26(25)30-27)33(12-11-32-9-5-4-6-10-32)22-13-23(34-2)16-24(14-22)35-3;/h3-4,8-9,11-12,16-22,33H,5-7,10,13-15H2,1-2H3;4-5,7-10,15-21H,6,11-14H2,1-3H3;5-6,11-17,20H,4,7-10,18,28H2,1-3H3;7-8,13-19H,4-6,9-12H2,1-3H3;1H4.
What are the key properties of N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane?
N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane has a molecular weight of 2235.66 g/mol, XLogP of 19.33, 39 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopyrrolidin-1-yl)propyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[3-(3,5-dimethoxy-N-[3-[1-(2-methylsulfonylethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;2-[3-(3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)propyl]isoindole-1,3-dione;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-piperidin-1-ylethyl)quinoxalin-6-amine;methane is sourced from PubChem (CID 161426627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).