(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde

C126H155ClI2N32O27 — CID 157156819

About (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde

(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde (PubChem CID 157156819) has the molecular formula C126H155ClI2N32O27 and a molecular weight of 2839.08 g/mol. Its IUPAC name is (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 157156819
• Molecular Formula: C126H155ClI2N32O27
• Molecular Weight: 2839.08 g/mol
• Exact Mass: 2836.95
• IUPAC Name: (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde
• SMILES: CCN(CC)CC.CCO.COc1nccc(I)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(N1CCN(CCO)CC1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OC[C@H](O)CN)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)C(=O)N(N2CCN(CCO)CC2)C4=O)c(C)c1.Nc1cc2c(cc1N)C(=O)N(N1CCN(CCO)CC1)C2=O.Nc1cc2c(cc1[N+](=O)[O-])C(=O)N(N1CCN(CCO)CC1)C2=O.O=C1c2cc3nc(-c4c(Cl)cc[nH]c4=O)[nH]c3cc2C(=O)N1N1CCN(CCO)CC1
• InChI: InChI=1S/C31H35N7O6.C21H21IN6O4.C20H19ClN6O4.C14H17N5O5.C14H19N5O3.C11H17NO2.C7H6INO2.C6H15N.C2H6O/c1-18-3-4-26(19(2)13-18)44-17-20(40)16-33-23-5-6-32-29(41)27(23)28-34-24-14-21-22(15-25(24)35-28)31(43)38(30(21)42)37-9-7-36(8-10-37)11-12-39;1-32-19-17(14(22)2-3-23-19)18-24-15-10-12-13(11-16(15)25-18)21(31)28(20(12)30)27-6-4-26(5-7-27)8-9-29;21-13-1-2-22-18(29)16(13)17-23-14-9-11-12(10-15(14)24-17)20(31)27(19(11)30)26-5-3-25(4-6-26)7-8-28;15-11-7-9-10(8-12(11)19(23)24)14(22)18(13(9)21)17-3-1-16(2-4-17)5-6-20;15-11-7-9-10(8-12(11)16)14(22)19(13(9)21)18-3-1-17(2-4-18)5-6-20;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;1-11-7-5(4-10)6(8)2-3-9-7;1-4-7(5-2)6-3;1-2-3/h3-6,13-15,20,39-40H,7-12,16-17H2,1-2H3,(H,34,35)(H2,32,33,41);2-3,10-11,29H,4-9H2,1H3,(H,24,25);1-2,9-10,28H,3-8H2,(H,22,29)(H,23,24);7-8,20H,1-6,15H2;7-8,20H,1-6,15-16H2;3-5,10,13H,6-7,12H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3H,2H2,1H3/t20-;;;;;10-;;;/m1....1.../s1
• InChIKey: ALXFSWASAZQPRO-QZLDOHNMSA-N
• XLogP: 5.68
• TPSA: 775.16 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 35
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2839.08
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde (CID 157156819) is (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde is CCN(CC)CC.CCO.COc1nccc(I)c1-c1nc2cc3c(cc2[nH]1)C(=O)N(N1CCN(CCO)CC1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OC[C@H](O)CN)c(C)c1.Cc1ccc(OC[C@H](O)CNc2cc[nH]c(=O)c2-c2nc3cc4c(cc3[nH]2)C(=O)N(N2CCN(CCO)CC2)C4=O)c(C)c1.Nc1cc2c(cc1N)C(=O)N(N1CCN(CCO)CC1)C2=O.Nc1cc2c(cc1[N+](=O)[O-])C(=O)N(N1CCN(CCO)CC1)C2=O.O=C1c2cc3nc(-c4c(Cl)cc[nH]c4=O)[nH]c3cc2C(=O)N1N1CCN(CCO)CC1.

What is the InChIKey of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde?

The InChIKey is ALXFSWASAZQPRO-QZLDOHNMSA-N. The full InChI is InChI=1S/C31H35N7O6.C21H21IN6O4.C20H19ClN6O4.C14H17N5O5.C14H19N5O3.C11H17NO2.C7H6INO2.C6H15N.C2H6O/c1-18-3-4-26(19(2)13-18)44-17-20(40)16-33-23-5-6-32-29(41)27(23)28-34-24-14-21-22(15-25(24)35-28)31(43)38(30(21)42)37-9-7-36(8-10-37)11-12-39;1-32-19-17(14(22)2-3-23-19)18-24-15-10-12-13(11-16(15)25-18)21(31)28(20(12)30)27-6-4-26(5-7-27)8-9-29;21-13-1-2-22-18(29)16(13)17-23-14-9-11-12(10-15(14)24-17)20(31)27(19(11)30)26-5-3-25(4-6-26)7-8-28;15-11-7-9-10(8-12(11)19(23)24)14(22)18(13(9)21)17-3-1-16(2-4-17)5-6-20;15-11-7-9-10(8-12(11)16)14(22)19(13(9)21)18-3-1-17(2-4-18)5-6-20;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;1-11-7-5(4-10)6(8)2-3-9-7;1-4-7(5-2)6-3;1-2-3/h3-6,13-15,20,39-40H,7-12,16-17H2,1-2H3,(H,34,35)(H2,32,33,41);2-3,10-11,29H,4-9H2,1H3,(H,24,25);1-2,9-10,28H,3-8H2,(H,22,29)(H,23,24);7-8,20H,1-6,15H2;7-8,20H,1-6,15-16H2;3-5,10,13H,6-7,12H2,1-2H3;2-4H,1H3;4-6H2,1-3H3;3H,2H2,1H3/t20-;;;;;10-;;;/m1....1.../s1.

What are the key properties of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde?

(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde has a molecular weight of 2839.08 g/mol, XLogP of 5.68, 35 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diamino-2-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione;N,N-diethylethanamine;2-[4-[[(2R)-3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[4-(2-hydroxyethyl)piperazin-1-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;ethanol;6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-iodo-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 157156819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).