[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C54H60F2N6O9 — CID 162689363

About [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162689363) has the molecular formula C54H60F2N6O9 and a molecular weight of 975.10 g/mol. Its IUPAC name is [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 162689363
• Molecular Formula: C54H60F2N6O9
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.44
• IUPAC Name: [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc(NC(=O)C2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
• InChI: InChI=1S/C54H60F2N6O9/c1-6-33-29-60-19-16-34-23-46(67-2)48(69-4)25-40(34)43(60)21-36(33)22-44-41-26-49(70-5)47(68-3)24-35(41)17-20-61(44)53(66)71-30-32-11-13-37(14-12-32)59-52(65)45-27-54(55,56)31-62(45)50(63)28-58-51(64)39-15-18-57-42-10-8-7-9-38(39)42/h7-15,18,23-26,33,36,43-45H,6,16-17,19-22,27-31H2,1-5H3,(H,58,64)(H,59,65)
• InChIKey: PWSNVRBDJMMONH-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 161.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.10
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162689363) is [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc(NC(=O)C2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1.

What is the InChIKey of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is PWSNVRBDJMMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F2N6O9/c1-6-33-29-60-19-16-34-23-46(67-2)48(69-4)25-40(34)43(60)21-36(33)22-44-41-26-49(70-5)47(68-3)24-35(41)17-20-61(44)53(66)71-30-32-11-13-37(14-12-32)59-52(65)45-27-54(55,56)31-62(45)50(63)28-58-51(64)39-15-18-57-42-10-8-7-9-38(39)42/h7-15,18,23-26,33,36,43-45H,6,16-17,19-22,27-31H2,1-5H3,(H,58,64)(H,59,65).

What are the key properties of [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 975.10 g/mol, XLogP of 8.15, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162689363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).