4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate

C70H65F3N6O8S — CID 161451912

IUPAC4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.NC1CCC(Nc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.O=S(=O)(Oc1ccc2cncc(-c3cc4ccccc4o3)c2c1)C(F)(F)F
InChIInChI=1S/C29H32N2O3.C23H23N3O.C18H10F3NO4S/c1-29(2,3)34-28(32)14-19-8-11-22(12-9-19)31-23-13-10-21-17-30-18-25(24(21)16-23)27-15-20-6-4-5-7-26(20)33-27;24-17-6-9-18(10-7-17)26-19-8-5-16-13-25-14-21(20(16)12-19)23-11-15-3-1-2-4-22(15)27-23;19-18(20,21)27(23,24)26-13-6-5-12-9-22-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)25-17/h4-7,10,13,15-19,22,31H,8-9,11-12,14H2,1-3H3;1-5,8,11-14,17-18,26H,6-7,9-10,24H2;1-10H
InChIKeyWAQFRIPTSFWVSM-UHFFFAOYSA-N
MW1207.38 g/mol
LogP17.56
Rot. Bonds11

About 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate

4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate (PubChem CID 161451912) has the molecular formula C70H65F3N6O8S and a molecular weight of 1207.38 g/mol. Its IUPAC name is 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Name4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
PubChem CID161451912
Molecular FormulaC70H65F3N6O8S
Molecular Weight1207.38 g/mol
Exact Mass1206.45
IUPAC Name4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.NC1CCC(Nc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.O=S(=O)(Oc1ccc2cncc(-c3cc4ccccc4o3)c2c1)C(F)(F)F
InChIInChI=1S/C29H32N2O3.C23H23N3O.C18H10F3NO4S/c1-29(2,3)34-28(32)14-19-8-11-22(12-9-19)31-23-13-10-21-17-30-18-25(24(21)16-23)27-15-20-6-4-5-7-26(20)33-27;24-17-6-9-18(10-7-17)26-19-8-5-16-13-25-14-21(20(16)12-19)23-11-15-3-1-2-4-22(15)27-23;19-18(20,21)27(23,24)26-13-6-5-12-9-22-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)25-17/h4-7,10,13,15-19,22,31H,8-9,11-12,14H2,1-3H3;1-5,8,11-14,17-18,26H,6-7,9-10,24H2;1-10H
InChIKeyWAQFRIPTSFWVSM-UHFFFAOYSA-N
XLogP17.56
TPSA197.84 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.38
LogP ≤ 517.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate (CID 161451912) is 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(Nc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.NC1CCC(Nc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.O=S(=O)(Oc1ccc2cncc(-c3cc4ccccc4o3)c2c1)C(F)(F)F.
What is the InChIKey of 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is WAQFRIPTSFWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3.C23H23N3O.C18H10F3NO4S/c1-29(2,3)34-28(32)14-19-8-11-22(12-9-19)31-23-13-10-21-17-30-18-25(24(21)16-23)27-15-20-6-4-5-7-26(20)33-27;24-17-6-9-18(10-7-17)26-19-8-5-16-13-25-14-21(20(16)12-19)23-11-15-3-1-2-4-22(15)27-23;19-18(20,21)27(23,24)26-13-6-5-12-9-22-10-15(14(12)8-13)17-7-11-3-1-2-4-16(11)25-17/h4-7,10,13,15-19,22,31H,8-9,11-12,14H2,1-3H3;1-5,8,11-14,17-18,26H,6-7,9-10,24H2;1-10H.
What are the key properties of 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 1207.38 g/mol, XLogP of 17.56, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 161451912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).