(2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C50H64N4O3 — CID 143070050

About (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 143070050) has the molecular formula C50H64N4O3 and a molecular weight of 769.09 g/mol. Its IUPAC name is (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

• Compound Name: (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• PubChem CID: 143070050
• Molecular Formula: C50H64N4O3
• Molecular Weight: 769.09 g/mol
• Exact Mass: 768.50
• IUPAC Name: (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• SMILES: CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1cccc(OCN3CCN(C[C@@H]4CC[C@H]5[C@@H](c6ccccc6)Nc6ccc(C(C)(C)C)cc6[C@H]5O4)CC3)c1)N2
• InChI: InChI=1S/C50H64N4O3/c1-49(2,3)35-17-21-43-41(29-35)47-39(16-11-27-55-47)46(52-43)34-14-10-15-37(28-34)56-32-54-25-23-53(24-26-54)31-38-19-20-40-45(33-12-8-7-9-13-33)51-44-22-18-36(50(4,5)6)30-42(44)48(40)57-38/h7-10,12-15,17-18,21-22,28-30,38-40,45-48,51-52H,11,16,19-20,23-27,31-32H2,1-6H3/t38-,39-,40-,45+,46+,47-,48-/m0/s1
• InChIKey: PTGOJEJVBHYSKT-DTSTYLLLSA-N
• XLogP: 10.57
• TPSA: 58.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.09
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The IUPAC name of (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 143070050) is (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

What is the SMILES notation for (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The canonical SMILES for (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1cccc(OCN3CCN(C[C@@H]4CC[C@H]5[C@@H](c6ccccc6)Nc6ccc(C(C)(C)C)cc6[C@H]5O4)CC3)c1)N2.

What is the InChIKey of (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The InChIKey is PTGOJEJVBHYSKT-DTSTYLLLSA-N. The full InChI is InChI=1S/C50H64N4O3/c1-49(2,3)35-17-21-43-41(29-35)47-39(16-11-27-55-47)46(52-43)34-14-10-15-37(28-34)56-32-54-25-23-53(24-26-54)31-38-19-20-40-45(33-12-8-7-9-13-33)51-44-22-18-36(50(4,5)6)30-42(44)48(40)57-38/h7-10,12-15,17-18,21-22,28-30,38-40,45-48,51-52H,11,16,19-20,23-27,31-32H2,1-6H3/t38-,39-,40-,45+,46+,47-,48-/m0/s1.

What are the key properties of (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

(2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 769.09 g/mol, XLogP of 10.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,5S,10bS)-2-[[4-[[3-[(4aS,5S,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenoxy]methyl]piperazin-1-yl]methyl]-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 143070050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).