2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate

C49H53F2N3O10 — CID 146436151

About 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate

2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate (PubChem CID 146436151) has the molecular formula C49H53F2N3O10 and a molecular weight of 881.97 g/mol. Its IUPAC name is 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate
• PubChem CID: 146436151
• Molecular Formula: C49H53F2N3O10
• Molecular Weight: 881.97 g/mol
• Exact Mass: 881.37
• IUPAC Name: 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2C(=O)OCc2ccc(C(CCN)C(=O)Nc3ccc4cnccc4c3)cc2)O1
• InChI: InChI=1S/C49H53F2N3O10/c1-45(2)63-41-21-35-36-20-38(50)37-18-31(55)11-14-46(37,3)48(36,51)39(56)22-47(35,4)49(41,64-45)40(57)25-62-44(60)34-19-33(34)43(59)61-24-26-5-7-27(8-6-26)32(12-15-52)42(58)54-30-10-9-29-23-53-16-13-28(29)17-30/h5-11,13-14,16-18,23,32-36,38-39,41,56H,12,15,19-22,24-25,52H2,1-4H3,(H,54,58)/t32?,33?,34?,35-,36-,38-,39-,41+,46-,47-,48-,49+/m0/s1
• InChIKey: YFXPPYWZXJFQGQ-RAQOJAHMSA-N
• XLogP: 5.92
• TPSA: 193.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

The IUPAC name of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate (CID 146436151) is 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

The canonical SMILES for 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)C2CC2C(=O)OCc2ccc(C(CCN)C(=O)Nc3ccc4cnccc4c3)cc2)O1.

What is the InChIKey of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

The InChIKey is YFXPPYWZXJFQGQ-RAQOJAHMSA-N. The full InChI is InChI=1S/C49H53F2N3O10/c1-45(2)63-41-21-35-36-20-38(50)37-18-31(55)11-14-46(37,3)48(36,51)39(56)22-47(35,4)49(41,64-45)40(57)25-62-44(60)34-19-33(34)43(59)61-24-26-5-7-27(8-6-26)32(12-15-52)42(58)54-30-10-9-29-23-53-16-13-28(29)17-30/h5-11,13-14,16-18,23,32-36,38-39,41,56H,12,15,19-22,24-25,52H2,1-4H3,(H,54,58)/t32?,33?,34?,35-,36-,38-,39-,41+,46-,47-,48-,49+/m0/s1.

What are the key properties of 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate?

2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate has a molecular weight of 881.97 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[4-[4-amino-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl] 1-O-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 146436151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).