(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde

C22H29F3N2O2 — CID 161068856

IUPAC(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.Oc1cc2c(cc1N1CCCC1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C20H28N2O.C2HF3O/c23-19-13-16-14(12-18(19)22-9-3-4-10-22)11-17-15-5-1-2-6-20(15,16)7-8-21-17;3-2(4,5)1-6/h12-13,15,17,21,23H,1-11H2;1H/t15-,17+,20+;/m1./s1
InChIKeyUEJVNMXNTOVHMR-IAAVHTRPSA-N
MW410.48 g/mol
LogP4.09
Rot. Bonds1

About (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde

(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 161068856) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
PubChem CID161068856
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.Oc1cc2c(cc1N1CCCC1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C20H28N2O.C2HF3O/c23-19-13-16-14(12-18(19)22-9-3-4-10-22)11-17-15-5-1-2-6-20(15,16)7-8-21-17;3-2(4,5)1-6/h12-13,15,17,21,23H,1-11H2;1H/t15-,17+,20+;/m1./s1
InChIKeyUEJVNMXNTOVHMR-IAAVHTRPSA-N
XLogP4.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123488289
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 159010235
2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde
CID 159896698
(1S,9S,10S)-5-(1,3-benzodioxol-5-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 158060415
(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
CID 50914784
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
CID 158927695
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
CID 66960731
(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 66959799
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 50913026

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde (CID 161068856) is (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.Oc1cc2c(cc1N1CCCC1)C[C@@H]1NCC[C@]23CCCC[C@H]13.
What is the InChIKey of (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
The InChIKey is UEJVNMXNTOVHMR-IAAVHTRPSA-N. The full InChI is InChI=1S/C20H28N2O.C2HF3O/c23-19-13-16-14(12-18(19)22-9-3-4-10-22)11-17-15-5-1-2-6-20(15,16)7-8-21-17;3-2(4,5)1-6/h12-13,15,17,21,23H,1-11H2;1H/t15-,17+,20+;/m1./s1.
What are the key properties of (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde?
(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 410.48 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161068856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).