N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C55H71N5O2S — CID 143070172

About N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 143070172) has the molecular formula C55H71N5O2S and a molecular weight of 866.27 g/mol. Its IUPAC name is N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

• Compound Name: N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• PubChem CID: 143070172
• Molecular Formula: C55H71N5O2S
• Molecular Weight: 866.27 g/mol
• Exact Mass: 865.53
• IUPAC Name: N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
• SMILES: CCc1ccc2c(c1)C1OC(CN3CCN(C)CC3)CCC1C(c1ccsc1)N2.CN(Cc1ccccc1)CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1
• InChI: InChI=1S/C31H38N2O.C24H33N3OS/c1-31(2,3)24-15-18-28-27(19-24)30-26(29(32-28)23-13-9-6-10-14-23)17-16-25(34-30)21-33(4)20-22-11-7-5-8-12-22;1-3-17-4-7-22-21(14-17)24-20(23(25-22)18-8-13-29-16-18)6-5-19(28-24)15-27-11-9-26(2)10-12-27/h5-15,18-19,25-26,29-30,32H,16-17,20-21H2,1-4H3;4,7-8,13-14,16,19-20,23-25H,3,5-6,9-12,15H2,1-2H3
• InChIKey: JZCGLNQKFNYNPB-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 52.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.27
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The IUPAC name of N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 143070172) is N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

What is the SMILES notation for N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The canonical SMILES for N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCc1ccc2c(c1)C1OC(CN3CCN(C)CC3)CCC1C(c1ccsc1)N2.CN(Cc1ccccc1)CC1CCC2C(c3ccccc3)Nc3ccc(C(C)(C)C)cc3C2O1.

What is the InChIKey of N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

The InChIKey is JZCGLNQKFNYNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O.C24H33N3OS/c1-31(2,3)24-15-18-28-27(19-24)30-26(29(32-28)23-13-9-6-10-14-23)17-16-25(34-30)21-33(4)20-22-11-7-5-8-12-22;1-3-17-4-7-22-21(14-17)24-20(23(25-22)18-8-13-29-16-18)6-5-19(28-24)15-27-11-9-26(2)10-12-27/h5-15,18-19,25-26,29-30,32H,16-17,20-21H2,1-4H3;4,7-8,13-14,16,19-20,23-25H,3,5-6,9-12,15H2,1-2H3.

What are the key properties of N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?

N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 866.27 g/mol, XLogP of 11.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-(9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)-N-methylmethanamine;9-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 143070172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).