(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine

C149H155Cl2I2N31O28 — CID 160505340

IUPAC(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine
SMILESCN1CC(CN)C1.CN1CC(CN2C(=O)c3cc(N)c(N)cc3C2=O)C1.CN1CC(CN2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)C1.CN1CC(CN2C(=O)c3cc4c(cc3C2=O)N=C(c2c(Cl)cc[nH]c2=O)C4)C1.COc1cccc(I)c1C1=Nc2cc3c(cc2C1)C(=O)N(CC1CN(C)C1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(CC2CN(C)C2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CN)c(C)c1.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1c2cc3c(cc2C(=O)N1CC1CNC1)N=C(c1c(Cl)cc[nH]c1=O)C3
InChIInChI=1S/C31H33N5O5.C22H20IN3O3.C20H17ClN4O3.C19H15ClN4O3.C13H14N4O4.C13H16N4O2.C11H17NO2.C8H5N3O4.C7H6INO2.C5H12N2/c1-17-4-5-27(18(2)8-17)41-16-21(37)12-33-24-6-7-32-29(38)28(24)26-10-20-9-22-23(11-25(20)34-26)31(40)36(30(22)39)15-19-13-35(3)14-19;1-25-9-12(10-25)11-26-21(27)14-6-13-7-18(24-17(13)8-15(14)22(26)28)20-16(23)4-3-5-19(20)29-2;1-24-7-10(8-24)9-25-19(27)12-4-11-5-16(17-14(21)2-3-22-18(17)26)23-15(11)6-13(12)20(25)28;20-13-1-2-22-17(25)16(13)15-4-10-3-11-12(5-14(10)23-15)19(27)24(18(11)26)8-9-6-21-7-9;1-15-4-7(5-15)6-16-12(18)8-2-10(14)11(17(20)21)3-9(8)13(16)19;1-16-4-7(5-16)6-17-12(18)8-2-10(14)11(15)3-9(8)13(17)19;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;1-7-3-5(2-6)4-7/h4-9,11,19,21,37H,10,12-16H2,1-3H3,(H2,32,33,38);3-6,8,12H,7,9-11H2,1-2H3;2-4,6,10H,5,7-9H2,1H3,(H,22,26);1-3,5,9,21H,4,6-8H2,(H,22,25);2-3,7H,4-6,14H2,1H3;2-3,7H,4-6,14-15H2,1H3;3-5,10,13H,6-7,12H2,1-2H3;1-2H,9H2,(H,10,12,13);2-4H,1H3;5H,2-4,6H2,1H3/t;;;;;;10-;;;/m......1.../s1
InChIKeyQSIBIKKAWWMFFE-FEUZHVIZSA-N
MW3152.78 g/mol
LogP11.62
Rot. Bonds32

About (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine

(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine (PubChem CID 160505340) has the molecular formula C149H155Cl2I2N31O28 and a molecular weight of 3152.78 g/mol. Its IUPAC name is (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine.

Molecular Properties

Compound Name(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine
PubChem CID160505340
Molecular FormulaC149H155Cl2I2N31O28
Molecular Weight3152.78 g/mol
Exact Mass3149.91
IUPAC Name(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine
SMILESCN1CC(CN)C1.CN1CC(CN2C(=O)c3cc(N)c(N)cc3C2=O)C1.CN1CC(CN2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)C1.CN1CC(CN2C(=O)c3cc4c(cc3C2=O)N=C(c2c(Cl)cc[nH]c2=O)C4)C1.COc1cccc(I)c1C1=Nc2cc3c(cc2C1)C(=O)N(CC1CN(C)C1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(CC2CN(C)C2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CN)c(C)c1.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1c2cc3c(cc2C(=O)N1CC1CNC1)N=C(c1c(Cl)cc[nH]c1=O)C3
InChIInChI=1S/C31H33N5O5.C22H20IN3O3.C20H17ClN4O3.C19H15ClN4O3.C13H14N4O4.C13H16N4O2.C11H17NO2.C8H5N3O4.C7H6INO2.C5H12N2/c1-17-4-5-27(18(2)8-17)41-16-21(37)12-33-24-6-7-32-29(38)28(24)26-10-20-9-22-23(11-25(20)34-26)31(40)36(30(22)39)15-19-13-35(3)14-19;1-25-9-12(10-25)11-26-21(27)14-6-13-7-18(24-17(13)8-15(14)22(26)28)20-16(23)4-3-5-19(20)29-2;1-24-7-10(8-24)9-25-19(27)12-4-11-5-16(17-14(21)2-3-22-18(17)26)23-15(11)6-13(12)20(25)28;20-13-1-2-22-17(25)16(13)15-4-10-3-11-12(5-14(10)23-15)19(27)24(18(11)26)8-9-6-21-7-9;1-15-4-7(5-15)6-16-12(18)8-2-10(14)11(17(20)21)3-9(8)13(16)19;1-16-4-7(5-16)6-17-12(18)8-2-10(14)11(15)3-9(8)13(17)19;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;1-7-3-5(2-6)4-7/h4-9,11,19,21,37H,10,12-16H2,1-3H3,(H2,32,33,38);3-6,8,12H,7,9-11H2,1-2H3;2-4,6,10H,5,7-9H2,1H3,(H,22,26);1-3,5,9,21H,4,6-8H2,(H,22,25);2-3,7H,4-6,14H2,1H3;2-3,7H,4-6,14-15H2,1H3;3-5,10,13H,6-7,12H2,1-2H3;1-2H,9H2,(H,10,12,13);2-4H,1H3;5H,2-4,6H2,1H3/t;;;;;;10-;;;/m......1.../s1
InChIKeyQSIBIKKAWWMFFE-FEUZHVIZSA-N
XLogP11.62
TPSA811.71 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds32
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003152.78
LogP ≤ 511.62
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

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'}

Analyze (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine?
The IUPAC name of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine (CID 160505340) is (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine.
What is the SMILES notation for (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine?
The canonical SMILES for (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine is CN1CC(CN)C1.CN1CC(CN2C(=O)c3cc(N)c(N)cc3C2=O)C1.CN1CC(CN2C(=O)c3cc(N)c([N+](=O)[O-])cc3C2=O)C1.CN1CC(CN2C(=O)c3cc4c(cc3C2=O)N=C(c2c(Cl)cc[nH]c2=O)C4)C1.COc1cccc(I)c1C1=Nc2cc3c(cc2C1)C(=O)N(CC1CN(C)C1)C3=O.COc1nccc(I)c1C=O.Cc1ccc(OCC(O)CNc2cc[nH]c(=O)c2C2=Nc3cc4c(cc3C2)C(=O)N(CC2CN(C)C2)C4=O)c(C)c1.Cc1ccc(OC[C@H](O)CN)c(C)c1.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1c2cc3c(cc2C(=O)N1CC1CNC1)N=C(c1c(Cl)cc[nH]c1=O)C3.
What is the InChIKey of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine?
The InChIKey is QSIBIKKAWWMFFE-FEUZHVIZSA-N. The full InChI is InChI=1S/C31H33N5O5.C22H20IN3O3.C20H17ClN4O3.C19H15ClN4O3.C13H14N4O4.C13H16N4O2.C11H17NO2.C8H5N3O4.C7H6INO2.C5H12N2/c1-17-4-5-27(18(2)8-17)41-16-21(37)12-33-24-6-7-32-29(38)28(24)26-10-20-9-22-23(11-25(20)34-26)31(40)36(30(22)39)15-19-13-35(3)14-19;1-25-9-12(10-25)11-26-21(27)14-6-13-7-18(24-17(13)8-15(14)22(26)28)20-16(23)4-3-5-19(20)29-2;1-24-7-10(8-24)9-25-19(27)12-4-11-5-16(17-14(21)2-3-22-18(17)26)23-15(11)6-13(12)20(25)28;20-13-1-2-22-17(25)16(13)15-4-10-3-11-12(5-14(10)23-15)19(27)24(18(11)26)8-9-6-21-7-9;1-15-4-7(5-15)6-16-12(18)8-2-10(14)11(17(20)21)3-9(8)13(16)19;1-16-4-7(5-16)6-17-12(18)8-2-10(14)11(15)3-9(8)13(17)19;1-8-3-4-11(9(2)5-8)14-7-10(13)6-12;9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;1-7-3-5(2-6)4-7/h4-9,11,19,21,37H,10,12-16H2,1-3H3,(H2,32,33,38);3-6,8,12H,7,9-11H2,1-2H3;2-4,6,10H,5,7-9H2,1H3,(H,22,26);1-3,5,9,21H,4,6-8H2,(H,22,25);2-3,7H,4-6,14H2,1H3;2-3,7H,4-6,14-15H2,1H3;3-5,10,13H,6-7,12H2,1-2H3;1-2H,9H2,(H,10,12,13);2-4H,1H3;5H,2-4,6H2,1H3/t;;;;;;10-;;;/m......1.../s1.
What are the key properties of (2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine?
(2R)-1-amino-3-(2,4-dimethylphenoxy)propan-2-ol;5-amino-2-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine has a molecular weight of 3152.78 g/mol, XLogP of 11.62, 32 rotatable bonds, 14 hydrogen bond donors, and 47 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-[(1-methylazetidin-3-yl)methyl]-6-nitroisoindole-1,3-dione;5-amino-6-nitroisoindole-1,3-dione;6-(azetidin-3-ylmethyl)-2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;5,6-diamino-2-[(1-methylazetidin-3-yl)methyl]isoindole-1,3-dione;2-[4-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2-oxo-1H-pyridin-3-yl]-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;2-(2-iodo-6-methoxyphenyl)-6-[(1-methylazetidin-3-yl)methyl]-3H-pyrrolo[3,4-f]indole-5,7-dione;4-iodo-2-methoxypyridine-3-carbaldehyde;(1-methylazetidin-3-yl)methanamine is sourced from PubChem (CID 160505340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).