3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide

C54H60BrF3N4O4 — CID 143069969

About 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 143069969) has the molecular formula C54H60BrF3N4O4 and a molecular weight of 966.00 g/mol. Its IUPAC name is 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 143069969
• Molecular Formula: C54H60BrF3N4O4
• Molecular Weight: 966.00 g/mol
• Exact Mass: 964.38
• IUPAC Name: 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCN(CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1)C(=O)c1ccc(Br)c(-c2cccc([C@H]3Nc4ccc(C(F)(F)F)cc4[C@@H]4O[C@H](CO)CC[C@H]34)c2)c1
• InChI: InChI=1S/C54H60BrF3N4O4/c1-53(2,3)36-15-22-46-43(28-36)50-40(48(59-46)32-10-7-6-8-11-32)19-17-38(65-50)30-62(25-24-61(4)5)52(64)35-14-21-45(55)42(27-35)33-12-9-13-34(26-33)49-41-20-18-39(31-63)66-51(41)44-29-37(54(56,57)58)16-23-47(44)60-49/h6-16,21-23,26-29,38-41,48-51,59-60,63H,17-20,24-25,30-31H2,1-5H3/t38?,39-,40?,41+,48?,49+,50?,51+/m0/s1
• InChIKey: JUWMFCGLIQVALZ-HHFHXLTESA-N
• XLogP: 12.13
• TPSA: 86.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.00
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 143069969) is 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1)C(=O)c1ccc(Br)c(-c2cccc([C@H]3Nc4ccc(C(F)(F)F)cc4[C@@H]4O[C@H](CO)CC[C@H]34)c2)c1.

What is the InChIKey of 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is JUWMFCGLIQVALZ-HHFHXLTESA-N. The full InChI is InChI=1S/C54H60BrF3N4O4/c1-53(2,3)36-15-22-46-43(28-36)50-40(48(59-46)32-10-7-6-8-11-32)19-17-38(65-50)30-62(25-24-61(4)5)52(64)35-14-21-45(55)42(27-35)33-12-9-13-34(26-33)49-41-20-18-39(31-63)66-51(41)44-29-37(54(56,57)58)16-23-47(44)60-49/h6-16,21-23,26-29,38-41,48-51,59-60,63H,17-20,24-25,30-31H2,1-5H3/t38?,39-,40?,41+,48?,49+,50?,51+/m0/s1.

What are the key properties of 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?

3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 966.00 g/mol, XLogP of 12.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S,4aR,5S,10bR)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]-4-bromo-N-[(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 143069969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).