[5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C48H62FN3O9 — CID 144698355

About [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

[5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 144698355) has the molecular formula C48H62FN3O9 and a molecular weight of 844.03 g/mol. Its IUPAC name is [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 144698355
• Molecular Formula: C48H62FN3O9
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.45
• IUPAC Name: [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
• SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(C)(C)CC(C)C(=O)OCC(=O)C3CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC34C)cn(C3CC3)c12
• InChI: InChI=1S/C48H62FN3O9/c1-26(44(57)60-24-38(55)35-13-12-34-31-11-8-28-18-30(53)14-15-47(28,5)39(31)37(54)21-48(34,35)6)20-46(3,4)25-61-45(58)33-23-52(29-9-10-29)40-32(42(33)56)19-36(49)41(43(40)59-7)51-17-16-50-27(2)22-51/h14-15,18-19,23,26-27,29,31,34-35,37,39,50,54H,8-13,16-17,20-22,24-25H2,1-7H3
• InChIKey: PWZFPUSVNJWJCI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 153.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 144698355) is [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(C)(C)CC(C)C(=O)OCC(=O)C3CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC34C)cn(C3CC3)c12.

What is the InChIKey of [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

The InChIKey is PWZFPUSVNJWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62FN3O9/c1-26(44(57)60-24-38(55)35-13-12-34-31-11-8-28-18-30(53)14-15-47(28,5)39(31)37(54)21-48(34,35)6)20-46(3,4)25-61-45(58)33-23-52(29-9-10-29)40-32(42(33)56)19-36(49)41(43(40)59-7)51-17-16-50-27(2)22-51/h14-15,18-19,23,26-27,29,31,34-35,37,39,50,54H,8-13,16-17,20-22,24-25H2,1-7H3.

What are the key properties of [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?

[5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 844.03 g/mol, XLogP of 6.50, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2,2,4-trimethyl-5-oxopentyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 144698355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).