methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate

C26H28F3N7O3 — CID 166476601

IUPACmethyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2(C(=O)N3Cc4c(NC(C)c5cc(N)cc(C(F)(F)F)c5)nc5nnc(C)n5c4C3)CC1C2
InChIInChI=1S/C26H28F3N7O3/c1-12(14-4-16(26(27,28)29)6-17(30)5-14)31-21-19-10-35(11-20(19)36-13(2)33-34-24(36)32-21)23(38)25-7-15(8-25)18(9-25)22(37)39-3/h4-6,12,15,18H,7-11,30H2,1-3H3,(H,31,32,34)/t12?,15?,18-,25?/m0/s1
InChIKeyBOIRIMCXBSOHDZ-VRSUIFFBSA-N
MW543.55 g/mol
LogP3.64
Rot. Bonds5

About methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate

methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166476601) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID166476601
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Namemethyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2(C(=O)N3Cc4c(NC(C)c5cc(N)cc(C(F)(F)F)c5)nc5nnc(C)n5c4C3)CC1C2
InChIInChI=1S/C26H28F3N7O3/c1-12(14-4-16(26(27,28)29)6-17(30)5-14)31-21-19-10-35(11-20(19)36-13(2)33-34-24(36)32-21)23(38)25-7-15(8-25)18(9-25)22(37)39-3/h4-6,12,15,18H,7-11,30H2,1-3H3,(H,31,32,34)/t12?,15?,18-,25?/m0/s1
InChIKeyBOIRIMCXBSOHDZ-VRSUIFFBSA-N
XLogP3.64
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate (CID 166476601) is methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate is COC(=O)[C@H]1CC2(C(=O)N3Cc4c(NC(C)c5cc(N)cc(C(F)(F)F)c5)nc5nnc(C)n5c4C3)CC1C2.
What is the InChIKey of methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is BOIRIMCXBSOHDZ-VRSUIFFBSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-12(14-4-16(26(27,28)29)6-17(30)5-14)31-21-19-10-35(11-20(19)36-13(2)33-34-24(36)32-21)23(38)25-7-15(8-25)18(9-25)22(37)39-3/h4-6,12,15,18H,7-11,30H2,1-3H3,(H,31,32,34)/t12?,15?,18-,25?/m0/s1.
What are the key properties of methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate?
methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 543.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166476601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).