N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid

C84H99N12O6P — CID 160820032

IUPACN-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid
SMILESCCCC/C(=C\c1nnc(-c2ccc(CNCCCP(=O)(O)O)c3ncccc23)o1)c1ccccc1.CCCCC/C(=C\c1nnc(-c2ccc(CNCCCC)c3ncccc23)o1)c1ccccc1.CCCCCC(Cc1nnc(-c2ccc(CNCCC)c3ncccc23)o1)c1ccccc1
InChIInChI=1S/C29H34N4O.C28H34N4O.C27H31N4O4P/c1-3-5-8-14-23(22-12-9-7-10-13-22)20-27-32-33-29(34-27)26-17-16-24(21-30-18-6-4-2)28-25(26)15-11-19-31-28;1-3-5-7-13-22(21-11-8-6-9-12-21)19-26-31-32-28(33-26)25-16-15-23(20-29-17-4-2)27-24(25)14-10-18-30-27;1-2-3-9-21(20-10-5-4-6-11-20)18-25-30-31-27(35-25)24-14-13-22(26-23(24)12-7-16-29-26)19-28-15-8-17-36(32,33)34/h7,9-13,15-17,19-20,30H,3-6,8,14,18,21H2,1-2H3;6,8-12,14-16,18,22,29H,3-5,7,13,17,19-20H2,1-2H3;4-7,10-14,16,18,28H,2-3,8-9,15,17,19H2,1H3,(H2,32,33,34)/b23-20+;;21-18+
InChIKeySFKNISJFCYVVRP-OKUWMEBHSA-N
MW1403.77 g/mol
LogP19.66
Rot. Bonds36

About N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid

N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid (PubChem CID 160820032) has the molecular formula C84H99N12O6P and a molecular weight of 1403.77 g/mol. Its IUPAC name is N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid.

Molecular Properties

Compound NameN-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid
PubChem CID160820032
Molecular FormulaC84H99N12O6P
Molecular Weight1403.77 g/mol
Exact Mass1402.75
IUPAC NameN-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid
SMILESCCCC/C(=C\c1nnc(-c2ccc(CNCCCP(=O)(O)O)c3ncccc23)o1)c1ccccc1.CCCCC/C(=C\c1nnc(-c2ccc(CNCCCC)c3ncccc23)o1)c1ccccc1.CCCCCC(Cc1nnc(-c2ccc(CNCCC)c3ncccc23)o1)c1ccccc1
InChIInChI=1S/C29H34N4O.C28H34N4O.C27H31N4O4P/c1-3-5-8-14-23(22-12-9-7-10-13-22)20-27-32-33-29(34-27)26-17-16-24(21-30-18-6-4-2)28-25(26)15-11-19-31-28;1-3-5-7-13-22(21-11-8-6-9-12-21)19-26-31-32-28(33-26)25-16-15-23(20-29-17-4-2)27-24(25)14-10-18-30-27;1-2-3-9-21(20-10-5-4-6-11-20)18-25-30-31-27(35-25)24-14-13-22(26-23(24)12-7-16-29-26)19-28-15-8-17-36(32,33)34/h7,9-13,15-17,19-20,30H,3-6,8,14,18,21H2,1-2H3;6,8-12,14-16,18,22,29H,3-5,7,13,17,19-20H2,1-2H3;4-7,10-14,16,18,28H,2-3,8-9,15,17,19H2,1H3,(H2,32,33,34)/b23-20+;;21-18+
InChIKeySFKNISJFCYVVRP-OKUWMEBHSA-N
XLogP19.66
TPSA249.05 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.77
LogP ≤ 519.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid?
The IUPAC name of N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid (CID 160820032) is N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid.
What is the SMILES notation for N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid?
The canonical SMILES for N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid is CCCC/C(=C\c1nnc(-c2ccc(CNCCCP(=O)(O)O)c3ncccc23)o1)c1ccccc1.CCCCC/C(=C\c1nnc(-c2ccc(CNCCCC)c3ncccc23)o1)c1ccccc1.CCCCCC(Cc1nnc(-c2ccc(CNCCC)c3ncccc23)o1)c1ccccc1.
What is the InChIKey of N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid?
The InChIKey is SFKNISJFCYVVRP-OKUWMEBHSA-N. The full InChI is InChI=1S/C29H34N4O.C28H34N4O.C27H31N4O4P/c1-3-5-8-14-23(22-12-9-7-10-13-22)20-27-32-33-29(34-27)26-17-16-24(21-30-18-6-4-2)28-25(26)15-11-19-31-28;1-3-5-7-13-22(21-11-8-6-9-12-21)19-26-31-32-28(33-26)25-16-15-23(20-29-17-4-2)27-24(25)14-10-18-30-27;1-2-3-9-21(20-10-5-4-6-11-20)18-25-30-31-27(35-25)24-14-13-22(26-23(24)12-7-16-29-26)19-28-15-8-17-36(32,33)34/h7,9-13,15-17,19-20,30H,3-6,8,14,18,21H2,1-2H3;6,8-12,14-16,18,22,29H,3-5,7,13,17,19-20H2,1-2H3;4-7,10-14,16,18,28H,2-3,8-9,15,17,19H2,1H3,(H2,32,33,34)/b23-20+;;21-18+.
What are the key properties of N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid?
N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid has a molecular weight of 1403.77 g/mol, XLogP of 19.66, 36 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[(E)-2-phenylhept-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]butan-1-amine;N-[[5-[5-(2-phenylheptyl)-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methyl]propan-1-amine;3-[[5-[5-[(E)-2-phenylhex-1-enyl]-1,3,4-oxadiazol-2-yl]quinolin-8-yl]methylamino]propylphosphonic acid is sourced from PubChem (CID 160820032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).