1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine

C59H80ClF3N12O6 — CID 171638888

IUPAC1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine
SMILESCCCCCN(CC)CCOCCOCCOCCN(N)/C=C(\N)COc1ccc(NCc2nnc(-c3cc4c(NC5CCC(N(C)C)CC5)cccc4n3CC(F)(F)F)o2)cc1.COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
InChIInChI=1S/C45H69F3N10O5.C14H11ClN2O/c1-5-7-8-20-56(6-2)21-23-59-25-27-61-28-26-60-24-22-57(50)31-34(49)32-62-38-18-14-35(15-19-38)51-30-43-53-54-44(63-43)42-29-39-40(52-36-12-16-37(17-13-36)55(3)4)10-9-11-41(39)58(42)33-45(46,47)48;1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h9-11,14-15,18-19,29,31,36-37,51-52H,5-8,12-13,16-17,20-28,30,32-33,49-50H2,1-4H3;2-7H,1H3,(H2,16,17)/b34-31-;
InChIKeyCKSXLSSDHTXDSG-SSKLNZFYSA-N
MW1145.81 g/mol
LogP10.70
Rot. Bonds30

About 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine

1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine (PubChem CID 171638888) has the molecular formula C59H80ClF3N12O6 and a molecular weight of 1145.81 g/mol. Its IUPAC name is 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine.

Molecular Properties

Compound Name1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine
PubChem CID171638888
Molecular FormulaC59H80ClF3N12O6
Molecular Weight1145.81 g/mol
Exact Mass1144.60
IUPAC Name1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine
SMILESCCCCCN(CC)CCOCCOCCOCCN(N)/C=C(\N)COc1ccc(NCc2nnc(-c3cc4c(NC5CCC(N(C)C)CC5)cccc4n3CC(F)(F)F)o2)cc1.COc1ccc2nc3cc(Cl)ccc3c(N)c2c1
InChIInChI=1S/C45H69F3N10O5.C14H11ClN2O/c1-5-7-8-20-56(6-2)21-23-59-25-27-61-28-26-60-24-22-57(50)31-34(49)32-62-38-18-14-35(15-19-38)51-30-43-53-54-44(63-43)42-29-39-40(52-36-12-16-37(17-13-36)55(3)4)10-9-11-41(39)58(42)33-45(46,47)48;1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h9-11,14-15,18-19,29,31,36-37,51-52H,5-8,12-13,16-17,20-28,30,32-33,49-50H2,1-4H3;2-7H,1H3,(H2,16,17)/b34-31-;
InChIKeyCKSXLSSDHTXDSG-SSKLNZFYSA-N
XLogP10.70
TPSA214.73 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.81
LogP ≤ 510.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine?
The IUPAC name of 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine (CID 171638888) is 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine.
What is the SMILES notation for 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine?
The canonical SMILES for 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine is CCCCCN(CC)CCOCCOCCOCCN(N)/C=C(\N)COc1ccc(NCc2nnc(-c3cc4c(NC5CCC(N(C)C)CC5)cccc4n3CC(F)(F)F)o2)cc1.COc1ccc2nc3cc(Cl)ccc3c(N)c2c1.
What is the InChIKey of 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine?
The InChIKey is CKSXLSSDHTXDSG-SSKLNZFYSA-N. The full InChI is InChI=1S/C45H69F3N10O5.C14H11ClN2O/c1-5-7-8-20-56(6-2)21-23-59-25-27-61-28-26-60-24-22-57(50)31-34(49)32-62-38-18-14-35(15-19-38)51-30-43-53-54-44(63-43)42-29-39-40(52-36-12-16-37(17-13-36)55(3)4)10-9-11-41(39)58(42)33-45(46,47)48;1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h9-11,14-15,18-19,29,31,36-37,51-52H,5-8,12-13,16-17,20-28,30,32-33,49-50H2,1-4H3;2-7H,1H3,(H2,16,17)/b34-31-;.
What are the key properties of 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine?
1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine has a molecular weight of 1145.81 g/mol, XLogP of 10.70, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[5-[[4-[(Z)-2-amino-3-[amino-[2-[2-[2-[2-[ethyl(pentyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]prop-2-enoxy]anilino]methyl]-1,3,4-oxadiazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;6-chloro-2-methoxyacridin-9-amine is sourced from PubChem (CID 171638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).