3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

About 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (PubChem CID 162796320) has the molecular formula C32H34N2O7 and a molecular weight of 558.63 g/mol. Its IUPAC name is 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

Molecular Properties

Compound Name	3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
PubChem CID	162796320
Molecular Formula	C32H34N2O7
Molecular Weight	558.63 g/mol
Exact Mass	558.24
IUPAC Name	3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILES	Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2Cc1cccc2c1C=CNC2N
InChI	InChI=1S/C32H34N2O7/c1-16-13-21(35)26-22(38-16)15-23-25(27(26)36)20-8-4-5-11-32(30(37)39-28(20)31(2,3)40-23)24(41-32)14-17-7-6-9-19-18(17)10-12-34-29(19)33/h6-7,9-10,12-13,15,20,24,28-29,34,36H,4-5,8,11,14,33H2,1-3H3
InChIKey	KCTNQOSWIQKURD-UHFFFAOYSA-N
XLogP	4.46
TPSA	136.55 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	2
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The IUPAC name of 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (CID 162796320) is 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

What is the SMILES notation for 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The canonical SMILES for 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2Cc1cccc2c1C=CNC2N.

What is the InChIKey of 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The InChIKey is KCTNQOSWIQKURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7/c1-16-13-21(35)26-22(38-16)15-23-25(27(26)36)20-8-4-5-11-32(30(37)39-28(20)31(2,3)40-23)24(41-32)14-17-7-6-9-19-18(17)10-12-34-29(19)33/h6-7,9-10,12-13,15,20,24,28-29,34,36H,4-5,8,11,14,33H2,1-3H3.

What are the key properties of 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione has a molecular weight of 558.63 g/mol, XLogP of 4.46, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[(1-amino-1,2-dihydroisoquinolin-5-yl)methyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is sourced from PubChem (CID 162796320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).