1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate

C49H51N3O9 — CID 146440346

About 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate

1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate (PubChem CID 146440346) has the molecular formula C49H51N3O9 and a molecular weight of 825.96 g/mol. Its IUPAC name is 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate
• PubChem CID: 146440346
• Molecular Formula: C49H51N3O9
• Molecular Weight: 825.96 g/mol
• Exact Mass: 825.36
• IUPAC Name: 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(C(=O)OCc2ccc(C(CCN)C(=O)Nc3ccc4cnccc4c3)cc2)cc1
• InChI: InChI=1S/C49H51N3O9/c1-47-19-15-37(53)24-35(47)12-14-39-40-16-20-49(59,48(40,2)25-41(54)43(39)47)42(55)28-61-46(58)32-9-7-31(8-10-32)45(57)60-27-29-3-5-30(6-4-29)38(17-21-50)44(56)52-36-13-11-34-26-51-22-18-33(34)23-36/h3-11,13,15,18-19,22-24,26,38-41,43,54,59H,12,14,16-17,20-21,25,27-28,50H2,1-2H3,(H,52,56)/t38?,39-,40-,41-,43+,47-,48-,49-/m0/s1
• InChIKey: HZPAJFZSPNCHHV-FEYHANFWSA-N
• XLogP: 6.40
• TPSA: 195.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.96
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate?

The IUPAC name of 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate (CID 146440346) is 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate?

The canonical SMILES for 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(C(=O)OCc2ccc(C(CCN)C(=O)Nc3ccc4cnccc4c3)cc2)cc1.

What is the InChIKey of 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate?

The InChIKey is HZPAJFZSPNCHHV-FEYHANFWSA-N. The full InChI is InChI=1S/C49H51N3O9/c1-47-19-15-37(53)24-35(47)12-14-39-40-16-20-49(59,48(40,2)25-41(54)43(39)47)42(55)28-61-46(58)32-9-7-31(8-10-32)45(57)60-27-29-3-5-30(6-4-29)38(17-21-50)44(56)52-36-13-11-34-26-51-22-18-33(34)23-36/h3-11,13,15,18-19,22-24,26,38-41,43,54,59H,12,14,16-17,20-21,25,27-28,50H2,1-2H3,(H,52,56)/t38?,39-,40-,41-,43+,47-,48-,49-/m0/s1.

What are the key properties of 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate?

1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate has a molecular weight of 825.96 g/mol, XLogP of 6.40, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 146440346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).