8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one

C49H67F2N5O4 — CID 153291388

About 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one

8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 153291388) has the molecular formula C49H67F2N5O4 and a molecular weight of 828.10 g/mol. Its IUPAC name is 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
• PubChem CID: 153291388
• Molecular Formula: C49H67F2N5O4
• Molecular Weight: 828.10 g/mol
• Exact Mass: 827.52
• IUPAC Name: 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
• SMILES: CN(CCCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
• InChI: InChI=1S/C49H67F2N5O4/c1-47-21-22-49(50,51)30-35(47)11-12-37-39-13-15-43(48(39,2)20-17-40(37)47)59-25-7-5-6-23-54(3)24-8-26-60-44-16-10-34(31-53-44)33-9-14-41-38(29-33)45-42(32-52-41)55(4)46(57)56(45)36-18-27-58-28-19-36/h9-10,14,16,29,31-32,35-37,39-40,43H,5-8,11-13,15,17-28,30H2,1-4H3/t35-,37-,39-,40-,43-,47-,48-/m0/s1
• InChIKey: CHUKUYMMCSXWAD-TYTUNFQOSA-N
• XLogP: 10.24
• TPSA: 83.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.10
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one?

The IUPAC name of 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one (CID 153291388) is 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one is CN(CCCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1.

What is the InChIKey of 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one?

The InChIKey is CHUKUYMMCSXWAD-TYTUNFQOSA-N. The full InChI is InChI=1S/C49H67F2N5O4/c1-47-21-22-49(50,51)30-35(47)11-12-37-39-13-15-43(48(39,2)20-17-40(37)47)59-25-7-5-6-23-54(3)24-8-26-60-44-16-10-34(31-53-44)33-9-14-41-38(29-33)45-42(32-52-41)55(4)46(57)56(45)36-18-27-58-28-19-36/h9-10,14,16,29,31-32,35-37,39-40,43H,5-8,11-13,15,17-28,30H2,1-4H3/t35-,37-,39-,40-,43-,47-,48-/m0/s1.

What are the key properties of 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one?

8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 828.10 g/mol, XLogP of 10.24, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-[3-[5-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]pentyl-methylamino]propoxy]-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 153291388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).