2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid

C150H174BCl4FN16O22 — CID 158078758

IUPAC2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(-c4cccnc4)ccc31)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(Cl)ccc31)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(Cl)cc1O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(Cl)cc1O)C2.Nc1ccc(Cl)cc1O.O=CCc1ccccc1.O=[N+]([O-])c1ccccc1F.OB(O)c1cccnc1.c1cncc(-c2ccc3c(c2)Oc2ccccc2N3C2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C29H31N3O3.C24H27ClN2O3.C24H23N3O.2C18H25ClN2O3.C12H19NO3.C8H8O.C6H6ClNO.C6H4FNO2.C5H6BNO2/c1-29(2,3)35-28(33)31-21-11-12-22(31)17-23(16-21)32-24-8-4-5-9-26(24)34-27-15-19(10-13-25(27)32)20-7-6-14-30-18-20;1-24(2,3)30-23(28)26-16-9-10-17(26)14-18(13-16)27-19-6-4-5-7-21(19)29-22-12-15(25)8-11-20(22)27;1-2-6-23-21(5-1)27(20-13-18-8-9-19(14-20)26-18)22-10-7-16(12-24(22)28-23)17-4-3-11-25-15-17;2*1-18(2,3)24-17(23)21-13-5-6-14(21)10-12(9-13)20-15-7-4-11(19)8-16(15)22;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;9-7-6-8-4-2-1-3-5-8;7-4-1-2-5(8)6(9)3-4;7-5-3-1-2-4-6(5)8(9)10;8-6(9)5-2-1-3-7-4-5/h4-10,13-15,18,21-23H,11-12,16-17H2,1-3H3;4-8,11-12,16-18H,9-10,13-14H2,1-3H3;1-7,10-12,15,18-20,26H,8-9,13-14H2;2*4,7-8,12-14,20,22H,5-6,9-10H2,1-3H3;8-9H,4-7H2,1-3H3;1-5,7H,6H2;1-3,9H,8H2;1-4H;1-4,8-9H/t21-,22+,23?;16-,17+,18?;18-,19+,20?;2*12?,13-,14+;;;;;
InChIKeyFMRPDWHPYYQJOB-UZUNEGSLSA-N
MW2724.75 g/mol
LogP33.16
Rot. Bonds13

About 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid

2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid (PubChem CID 158078758) has the molecular formula C150H174BCl4FN16O22 and a molecular weight of 2724.75 g/mol. Its IUPAC name is 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid
PubChem CID158078758
Molecular FormulaC150H174BCl4FN16O22
Molecular Weight2724.75 g/mol
Exact Mass2721.18
IUPAC Name2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(-c4cccnc4)ccc31)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(Cl)ccc31)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(Cl)cc1O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(Cl)cc1O)C2.Nc1ccc(Cl)cc1O.O=CCc1ccccc1.O=[N+]([O-])c1ccccc1F.OB(O)c1cccnc1.c1cncc(-c2ccc3c(c2)Oc2ccccc2N3C2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C29H31N3O3.C24H27ClN2O3.C24H23N3O.2C18H25ClN2O3.C12H19NO3.C8H8O.C6H6ClNO.C6H4FNO2.C5H6BNO2/c1-29(2,3)35-28(33)31-21-11-12-22(31)17-23(16-21)32-24-8-4-5-9-26(24)34-27-15-19(10-13-25(27)32)20-7-6-14-30-18-20;1-24(2,3)30-23(28)26-16-9-10-17(26)14-18(13-16)27-19-6-4-5-7-21(19)29-22-12-15(25)8-11-20(22)27;1-2-6-23-21(5-1)27(20-13-18-8-9-19(14-20)26-18)22-10-7-16(12-24(22)28-23)17-4-3-11-25-15-17;2*1-18(2,3)24-17(23)21-13-5-6-14(21)10-12(9-13)20-15-7-4-11(19)8-16(15)22;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;9-7-6-8-4-2-1-3-5-8;7-4-1-2-5(8)6(9)3-4;7-5-3-1-2-4-6(5)8(9)10;8-6(9)5-2-1-3-7-4-5/h4-10,13-15,18,21-23H,11-12,16-17H2,1-3H3;4-8,11-12,16-18H,9-10,13-14H2,1-3H3;1-7,10-12,15,18-20,26H,8-9,13-14H2;2*4,7-8,12-14,20,22H,5-6,9-10H2,1-3H3;8-9H,4-7H2,1-3H3;1-5,7H,6H2;1-3,9H,8H2;1-4H;1-4,8-9H/t21-,22+,23?;16-,17+,18?;18-,19+,20?;2*12?,13-,14+;;;;;
InChIKeyFMRPDWHPYYQJOB-UZUNEGSLSA-N
XLogP33.16
TPSA464.32 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds13
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002724.75
LogP ≤ 533.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid?
The IUPAC name of 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid (CID 158078758) is 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid.
What is the SMILES notation for 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid?
The canonical SMILES for 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid is CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(-c4cccnc4)ccc31)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1c3ccccc3Oc3cc(Cl)ccc31)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(Cl)cc1O)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1ccc(Cl)cc1O)C2.Nc1ccc(Cl)cc1O.O=CCc1ccccc1.O=[N+]([O-])c1ccccc1F.OB(O)c1cccnc1.c1cncc(-c2ccc3c(c2)Oc2ccccc2N3C2C[C@H]3CC[C@@H](C2)N3)c1.
What is the InChIKey of 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid?
The InChIKey is FMRPDWHPYYQJOB-UZUNEGSLSA-N. The full InChI is InChI=1S/C29H31N3O3.C24H27ClN2O3.C24H23N3O.2C18H25ClN2O3.C12H19NO3.C8H8O.C6H6ClNO.C6H4FNO2.C5H6BNO2/c1-29(2,3)35-28(33)31-21-11-12-22(31)17-23(16-21)32-24-8-4-5-9-26(24)34-27-15-19(10-13-25(27)32)20-7-6-14-30-18-20;1-24(2,3)30-23(28)26-16-9-10-17(26)14-18(13-16)27-19-6-4-5-7-21(19)29-22-12-15(25)8-11-20(22)27;1-2-6-23-21(5-1)27(20-13-18-8-9-19(14-20)26-18)22-10-7-16(12-24(22)28-23)17-4-3-11-25-15-17;2*1-18(2,3)24-17(23)21-13-5-6-14(21)10-12(9-13)20-15-7-4-11(19)8-16(15)22;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;9-7-6-8-4-2-1-3-5-8;7-4-1-2-5(8)6(9)3-4;7-5-3-1-2-4-6(5)8(9)10;8-6(9)5-2-1-3-7-4-5/h4-10,13-15,18,21-23H,11-12,16-17H2,1-3H3;4-8,11-12,16-18H,9-10,13-14H2,1-3H3;1-7,10-12,15,18-20,26H,8-9,13-14H2;2*4,7-8,12-14,20,22H,5-6,9-10H2,1-3H3;8-9H,4-7H2,1-3H3;1-5,7H,6H2;1-3,9H,8H2;1-4H;1-4,8-9H/t21-,22+,23?;16-,17+,18?;18-,19+,20?;2*12?,13-,14+;;;;;.
What are the key properties of 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid?
2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid has a molecular weight of 2724.75 g/mol, XLogP of 33.16, 13 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chlorophenol;10-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-pyridin-3-ylphenoxazine;bis(tert-butyl (1S,5R)-3-(4-chloro-2-hydroxyanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate);tert-butyl (1S,5R)-3-(3-chlorophenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-(3-pyridin-3-ylphenoxazin-10-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;1-fluoro-2-nitrobenzene;2-phenylacetaldehyde;pyridin-3-ylboronic acid is sourced from PubChem (CID 158078758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).