5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride

C80H87ClN8O20S2 — CID 159698909

About 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride

5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride (PubChem CID 159698909) has the molecular formula C80H87ClN8O20S2 and a molecular weight of 1580.20 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride
• PubChem CID: 159698909
• Molecular Formula: C80H87ClN8O20S2
• Molecular Weight: 1580.20 g/mol
• Exact Mass: 1578.52
• IUPAC Name: 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C(C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC5(NCCc6cc(O)c(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C(C2)N1C.COc1ccc(CCN)cc1O.Cl
• InChI: InChI=1S/C40H42N4O9S.C31H31N3O9S.C9H13NO2.ClH/c1-17-10-23-21(12-27(17)46)7-8-42-40(23)15-54-38-30-29(37-36(51-16-52-37)19(3)35(30)53-20(4)45)26(14-50-39(40)48)44-25(13-41)24-11-22-9-18(2)34(49-6)33(47)28(22)31(32(38)44)43(24)5;1-12-6-15-7-16-17(8-32)34-18-9-40-31(38)19(36)10-44-30(24(34)23(33(16)4)20(15)25(37)26(12)39-5)22-21(18)29-28(41-11-42-29)13(2)27(22)43-14(3)35;1-12-9-3-2-7(4-5-10)6-8(9)11;/h9-10,12,24-26,31-32,38,42,46-47H,7-8,11,14-16H2,1-6H3;6,16-18,23-24,30,37H,7,9-11H2,1-5H3;2-3,6,11H,4-5,10H2,1H3;1H/t24?,25-,26-,31+,32+,38+,40?;16?,17-,18-,23+,24+,30+;;/m00../s1
• InChIKey: KSLANLVCOOECDK-VDMGJVJSSA-N
• XLogP: 8.41
• TPSA: 366.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1580.20
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride?

The IUPAC name of 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride (CID 159698909) is 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride.

What is the SMILES notation for 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride?

The canonical SMILES for 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C(C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SCC5(NCCc6cc(O)c(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C(C2)N1C.COc1ccc(CCN)cc1O.Cl.

What is the InChIKey of 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride?

The InChIKey is KSLANLVCOOECDK-VDMGJVJSSA-N. The full InChI is InChI=1S/C40H42N4O9S.C31H31N3O9S.C9H13NO2.ClH/c1-17-10-23-21(12-27(17)46)7-8-42-40(23)15-54-38-30-29(37-36(51-16-52-37)19(3)35(30)53-20(4)45)26(14-50-39(40)48)44-25(13-41)24-11-22-9-18(2)34(49-6)33(47)28(22)31(32(38)44)43(24)5;1-12-6-15-7-16-17(8-32)34-18-9-40-31(38)19(36)10-44-30(24(34)23(33(16)4)20(15)25(37)26(12)39-5)22-21(18)29-28(41-11-42-29)13(2)27(22)43-14(3)35;1-12-9-3-2-7(4-5-10)6-8(9)11;/h9-10,12,24-26,31-32,38,42,46-47H,7-8,11,14-16H2,1-6H3;6,16-18,23-24,30,37H,7,9-11H2,1-5H3;2-3,6,11H,4-5,10H2,1H3;1H/t24?,25-,26-,31+,32+,38+,40?;16?,17-,18-,23+,24+,30+;;/m00../s1.

What are the key properties of 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride?

5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride has a molecular weight of 1580.20 g/mol, XLogP of 8.41, 7 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-2-methoxyphenol;[(1R,2R,3R,12R,14R)-12-cyano-5,6'-dihydroxy-6-methoxy-7,7',21,30-tetramethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate;[(1R,2R,3R,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21,30-trimethyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate;hydrochloride is sourced from PubChem (CID 159698909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).