methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C29H36F3N3O3S — CID 58928568

IUPACmethyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(C2(CCN3CC[C@@H]4Cc5[nH]c6ccc(C(F)(F)F)cc6c5[C@H](C)[C@H]4C3)CCOCC2)=N1
InChIInChI=1S/C29H36F3N3O3S/c1-17-21-15-35(10-6-28(7-11-38-12-8-28)27-34-24(16-39-27)26(36)37-2)9-5-18(21)13-23-25(17)20-14-19(29(30,31)32)3-4-22(20)33-23/h3-4,14,17-18,21,24,33H,5-13,15-16H2,1-2H3/t17-,18-,21-,24?/m1/s1
InChIKeyPHVYVPHDCVDWDO-GOGFOOHQSA-N
MW563.69 g/mol
LogP5.66
Rot. Bonds5

About methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 58928568) has the molecular formula C29H36F3N3O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID58928568
Molecular FormulaC29H36F3N3O3S
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC Namemethyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1CSC(C2(CCN3CC[C@@H]4Cc5[nH]c6ccc(C(F)(F)F)cc6c5[C@H](C)[C@H]4C3)CCOCC2)=N1
InChIInChI=1S/C29H36F3N3O3S/c1-17-21-15-35(10-6-28(7-11-38-12-8-28)27-34-24(16-39-27)26(36)37-2)9-5-18(21)13-23-25(17)20-14-19(29(30,31)32)3-4-22(20)33-23/h3-4,14,17-18,21,24,33H,5-13,15-16H2,1-2H3/t17-,18-,21-,24?/m1/s1
InChIKeyPHVYVPHDCVDWDO-GOGFOOHQSA-N
XLogP5.66
TPSA66.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 58928568) is methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)C1CSC(C2(CCN3CC[C@@H]4Cc5[nH]c6ccc(C(F)(F)F)cc6c5[C@H](C)[C@H]4C3)CCOCC2)=N1.
What is the InChIKey of methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is PHVYVPHDCVDWDO-GOGFOOHQSA-N. The full InChI is InChI=1S/C29H36F3N3O3S/c1-17-21-15-35(10-6-28(7-11-38-12-8-28)27-34-24(16-39-27)26(36)37-2)9-5-18(21)13-23-25(17)20-14-19(29(30,31)32)3-4-22(20)33-23/h3-4,14,17-18,21,24,33H,5-13,15-16H2,1-2H3/t17-,18-,21-,24?/m1/s1.
What are the key properties of methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 563.69 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58928568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).