1-[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]-N-methoxymethanimine

C26H34F3N3O2 — CID 58928570

IUPAC1-[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]-N-methoxymethanimine
SMILESCON=CC1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1
InChIInChI=1S/C26H34F3N3O2/c1-17-21-15-32(10-6-25(16-30-33-2)7-11-34-12-8-25)9-5-18(21)13-23-24(17)20-14-19(26(27,28)29)3-4-22(20)31-23/h3-4,14,16-18,21,31H,5-13,15H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyNIPZKMYTVMIDTJ-DBXWQHBBSA-N
MW477.57 g/mol
LogP5.60
Rot. Bonds5

About 1-[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]-N-methoxymethanimine

1-[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]-N-methoxymethanimine (PubChem CID 58928570) has the molecular formula C26H34F3N3O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[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]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[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]-N-methoxymethanimine
PubChem CID58928570
Molecular FormulaC26H34F3N3O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Name1-[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]-N-methoxymethanimine
SMILESCON=CC1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1
InChIInChI=1S/C26H34F3N3O2/c1-17-21-15-32(10-6-25(16-30-33-2)7-11-34-12-8-25)9-5-18(21)13-23-24(17)20-14-19(26(27,28)29)3-4-22(20)31-23/h3-4,14,16-18,21,31H,5-13,15H2,1-2H3/t17-,18-,21-/m1/s1
InChIKeyNIPZKMYTVMIDTJ-DBXWQHBBSA-N
XLogP5.60
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-N-methoxymethanimine?
The IUPAC name of 1-[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]-N-methoxymethanimine (CID 58928570) is 1-[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]-N-methoxymethanimine.
What is the SMILES notation for 1-[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]-N-methoxymethanimine?
The canonical SMILES for 1-[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]-N-methoxymethanimine is CON=CC1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1.
What is the InChIKey of 1-[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]-N-methoxymethanimine?
The InChIKey is NIPZKMYTVMIDTJ-DBXWQHBBSA-N. The full InChI is InChI=1S/C26H34F3N3O2/c1-17-21-15-32(10-6-25(16-30-33-2)7-11-34-12-8-25)9-5-18(21)13-23-24(17)20-14-19(26(27,28)29)3-4-22(20)31-23/h3-4,14,16-18,21,31H,5-13,15H2,1-2H3/t17-,18-,21-/m1/s1.
What are the key properties of 1-[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]-N-methoxymethanimine?
1-[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]-N-methoxymethanimine has a molecular weight of 477.57 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-N-methoxymethanimine is sourced from PubChem (CID 58928570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).