2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O4 — CID 155856710

IUPAC2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1CCC2(C1)CN(Cc1cccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3.2C2HF3O2/c1-3-7-17-9-6-15(11-17)12-18(13-15)10-14-5-4-8-16(14)2;2*3-2(4,5)1(6)7/h3-5,8H,1,6-7,9-13H2,2H3;2*(H,6,7)
InChIKeyAQTKYPMAAUWGMI-UHFFFAOYSA-N
MW473.41 g/mol
LogP2.99
Rot. Bonds4

About 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856710) has the molecular formula C19H25F6N3O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155856710
Molecular FormulaC19H25F6N3O4
Molecular Weight473.41 g/mol
Exact Mass473.17
IUPAC Name2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCN1CCC2(C1)CN(Cc1cccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3.2C2HF3O2/c1-3-7-17-9-6-15(11-17)12-18(13-15)10-14-5-4-8-16(14)2;2*3-2(4,5)1(6)7/h3-5,8H,1,6-7,9-13H2,2H3;2*(H,6,7)
InChIKeyAQTKYPMAAUWGMI-UHFFFAOYSA-N
XLogP2.99
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-7-[(1-methylpyrrol-2-yl)methyl]-7-azaspiro[3.5]nonan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155860185
2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155869371
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869639
2-[2-(dimethylamino)ethyl]-9-[(1-methylpyrrol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746719
1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746303
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155835518
[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyrazin-2-ylmethanone
CID 97450392
9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451063

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155856710) is 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCC2(C1)CN(Cc1cccn1C)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AQTKYPMAAUWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3.2C2HF3O2/c1-3-7-17-9-6-15(11-17)12-18(13-15)10-14-5-4-8-16(14)2;2*3-2(4,5)1(6)7/h3-5,8H,1,6-7,9-13H2,2H3;2*(H,6,7).
What are the key properties of 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 473.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrol-2-yl)methyl]-7-prop-2-enyl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).