methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate

C26H27F3N6O3 — CID 166594757

IUPACmethyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(=O)N3Cc4c(N[C@H](C)c5cccc(C(F)(F)F)c5C)nc5nnc(C)n5c4C3)(C1)C2
InChIInChI=1S/C26H27F3N6O3/c1-13-16(6-5-7-18(13)26(27,28)29)14(2)30-20-17-8-34(9-19(17)35-15(3)32-33-23(35)31-20)21(36)24-10-25(11-24,12-24)22(37)38-4/h5-7,14H,8-12H2,1-4H3,(H,30,31,33)/t14-,24?,25?/m1/s1
InChIKeyPXNQIUNVYQQOAY-PAYKONRZSA-N
MW528.54 g/mol
LogP4.12
Rot. Bonds5

About methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 166594757) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID166594757
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Namemethyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C(=O)N3Cc4c(N[C@H](C)c5cccc(C(F)(F)F)c5C)nc5nnc(C)n5c4C3)(C1)C2
InChIInChI=1S/C26H27F3N6O3/c1-13-16(6-5-7-18(13)26(27,28)29)14(2)30-20-17-8-34(9-19(17)35-15(3)32-33-23(35)31-20)21(36)24-10-25(11-24,12-24)22(37)38-4/h5-7,14H,8-12H2,1-4H3,(H,30,31,33)/t14-,24?,25?/m1/s1
InChIKeyPXNQIUNVYQQOAY-PAYKONRZSA-N
XLogP4.12
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 166594757) is methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C(=O)N3Cc4c(N[C@H](C)c5cccc(C(F)(F)F)c5C)nc5nnc(C)n5c4C3)(C1)C2.
What is the InChIKey of methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is PXNQIUNVYQQOAY-PAYKONRZSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-13-16(6-5-7-18(13)26(27,28)29)14(2)30-20-17-8-34(9-19(17)35-15(3)32-33-23(35)31-20)21(36)24-10-25(11-24,12-24)22(37)38-4/h5-7,14H,8-12H2,1-4H3,(H,30,31,33)/t14-,24?,25?/m1/s1.
What are the key properties of methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 528.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[12-methyl-7-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 166594757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).