1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine

C42H33F3N6 — CID 129190606

IUPAC1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine
SMILESCC12c3ccccc3NC(Nc3ccccc3)C1(C)C21c2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C21
InChIInChI=1S/C42H33F3N6/c1-39-31-19-11-12-20-33(31)49-37(48-27-13-5-3-6-14-27)40(39,2)41(39)32-22-21-26(29-17-9-10-18-30(29)42(43,44)45)25-34(32)51-36-35(46-23-24-47-36)50(38(41)51)28-15-7-4-8-16-28/h3-25,37-38,48-49H,1-2H3
InChIKeyCPNGWGHRPBZMMH-UHFFFAOYSA-N
MW678.76 g/mol
LogP9.87
Rot. Bonds4

About 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine

1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine (PubChem CID 129190606) has the molecular formula C42H33F3N6 and a molecular weight of 678.76 g/mol. Its IUPAC name is 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine.

Molecular Properties

Compound Name1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine
PubChem CID129190606
Molecular FormulaC42H33F3N6
Molecular Weight678.76 g/mol
Exact Mass678.27
IUPAC Name1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine
SMILESCC12c3ccccc3NC(Nc3ccccc3)C1(C)C21c2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C21
InChIInChI=1S/C42H33F3N6/c1-39-31-19-11-12-20-33(31)49-37(48-27-13-5-3-6-14-27)40(39,2)41(39)32-22-21-26(29-17-9-10-18-30(29)42(43,44)45)25-34(32)51-36-35(46-23-24-47-36)50(38(41)51)28-15-7-4-8-16-28/h3-25,37-38,48-49H,1-2H3
InChIKeyCPNGWGHRPBZMMH-UHFFFAOYSA-N
XLogP9.87
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine?
The IUPAC name of 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine (CID 129190606) is 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine.
What is the SMILES notation for 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine?
The canonical SMILES for 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine is CC12c3ccccc3NC(Nc3ccccc3)C1(C)C21c2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C21.
What is the InChIKey of 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine?
The InChIKey is CPNGWGHRPBZMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F3N6/c1-39-31-19-11-12-20-33(31)49-37(48-27-13-5-3-6-14-27)40(39,2)41(39)32-22-21-26(29-17-9-10-18-30(29)42(43,44)45)25-34(32)51-36-35(46-23-24-47-36)50(38(41)51)28-15-7-4-8-16-28/h3-25,37-38,48-49H,1-2H3.
What are the key properties of 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine?
1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine has a molecular weight of 678.76 g/mol, XLogP of 9.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'a,7'b-dimethyl-N,8-diphenyl-14-[2-(trifluoromethyl)phenyl]spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,1'-2,3-dihydrocyclopropa[c]quinoline]-2'-amine is sourced from PubChem (CID 129190606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).