(2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane

C117H146Cl5F5N12O8 — CID 157178646

About (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane

(2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane (PubChem CID 157178646) has the molecular formula C117H146Cl5F5N12O8 and a molecular weight of 2120.79 g/mol. Its IUPAC name is (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane.

Molecular Properties

• Compound Name: (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane
• PubChem CID: 157178646
• Molecular Formula: C117H146Cl5F5N12O8
• Molecular Weight: 2120.79 g/mol
• Exact Mass: 2116.97
• IUPAC Name: (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane
• SMILES: C.C.C.CC(C)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3c2ccccc2)CC1.NC(=O)C1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3c2ccccc2)CC1.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1
• InChI: InChI=1S/C25H29ClFN3O2.C24H29ClFN3O.C22H26ClFN2O2.C22H26ClFN2O.C21H24ClFN2O2.3CH4/c26-17-12-20-23(21(27)13-17)29-22(15-4-2-1-3-5-15)19-7-6-18(32-24(19)20)14-30-10-8-16(9-11-30)25(28)31;1-28-9-11-29(12-10-28)15-18-7-8-19-22(16-5-3-2-4-6-16)27-23-20(24(19)30-18)13-17(25)14-21(23)26;23-15-11-18-21(19(24)12-15)26-20(14-5-2-1-3-6-14)17-8-7-16(28-22(17)18)13-25-9-4-10-27;1-13(2)25-12-16-8-9-17-20(14-6-4-3-5-7-14)26-21-18(22(17)27-16)10-15(23)11-19(21)24;22-14-10-17-20(18(23)11-14)25-19(13-4-2-1-3-5-13)16-7-6-15(27-21(16)17)12-24-8-9-26;;;/h1-5,12-13,16,18-19,22,24,29H,6-11,14H2,(H2,28,31);2-6,13-14,18-19,22,24,27H,7-12,15H2,1H3;1-3,5-6,11-12,16-17,20,22,25-27H,4,7-10,13H2;3-7,10-11,13,16-17,20,22,25-26H,8-9,12H2,1-2H3;1-5,10-11,15-16,19,21,24-26H,6-9,12H2;3*1H4/t2*18-,19+,22+,24+;2*16-,17+,20+,22+;15-,16+,19+,21+;;;/m11111.../s1
• InChIKey: AOHVXPVUZCKUCP-BFHNVNABSA-N
• XLogP: 25.32
• TPSA: 235.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2120.79
LogP ≤ 5	25.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane?

The IUPAC name of (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane (CID 157178646) is (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane.

What is the SMILES notation for (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane?

The canonical SMILES for (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane is C.C.C.CC(C)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.CN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3c2ccccc2)CC1.NC(=O)C1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(Cl)cc(F)c2N[C@H]3c2ccccc2)CC1.OCCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.OCCNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(Cl)cc(F)c1N[C@H]2c1ccccc1.

What is the InChIKey of (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane?

The InChIKey is AOHVXPVUZCKUCP-BFHNVNABSA-N. The full InChI is InChI=1S/C25H29ClFN3O2.C24H29ClFN3O.C22H26ClFN2O2.C22H26ClFN2O.C21H24ClFN2O2.3CH4/c26-17-12-20-23(21(27)13-17)29-22(15-4-2-1-3-5-15)19-7-6-18(32-24(19)20)14-30-10-8-16(9-11-30)25(28)31;1-28-9-11-29(12-10-28)15-18-7-8-19-22(16-5-3-2-4-6-16)27-23-20(24(19)30-18)13-17(25)14-21(23)26;23-15-11-18-21(19(24)12-15)26-20(14-5-2-1-3-6-14)17-8-7-16(28-22(17)18)13-25-9-4-10-27;1-13(2)25-12-16-8-9-17-20(14-6-4-3-5-7-14)26-21-18(22(17)27-16)10-15(23)11-19(21)24;22-14-10-17-20(18(23)11-14)25-19(13-4-2-1-3-5-13)16-7-6-15(27-21(16)17)12-24-8-9-26;;;/h1-5,12-13,16,18-19,22,24,29H,6-11,14H2,(H2,28,31);2-6,13-14,18-19,22,24,27H,7-12,15H2,1H3;1-3,5-6,11-12,16-17,20,22,25-27H,4,7-10,13H2;3-7,10-11,13,16-17,20,22,25-26H,8-9,12H2,1-2H3;1-5,10-11,15-16,19,21,24-26H,6-9,12H2;3*1H4/t2*18-,19+,22+,24+;2*16-,17+,20+,22+;15-,16+,19+,21+;;;/m11111.../s1.

What are the key properties of (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane?

(2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane has a molecular weight of 2120.79 g/mol, XLogP of 25.32, 22 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,5R,10bS)-9-chloro-7-fluoro-2-[(4-methylpiperazin-1-yl)methyl]-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;2-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]ethanol;3-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propan-1-ol;1-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidine-4-carboxamide;N-[[(2R,4aS,5R,10bS)-9-chloro-7-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]propan-2-amine;methane is sourced from PubChem (CID 157178646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).