1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O7 — CID 155835024

IUPAC1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)N1CCOCC2(CCC(CN(C)Cc3cccnc3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.2C2HF3O2/c1-3-18(23)22-9-10-24-15-19(14-22)7-6-17(25-19)13-21(2)12-16-5-4-8-20-11-16;2*3-2(4,5)1(6)7/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3;2*(H,6,7)
InChIKeyASKSWZABHMNHAD-UHFFFAOYSA-N
MW575.50 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835024) has the molecular formula C23H31F6N3O7 and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155835024
Molecular FormulaC23H31F6N3O7
Molecular Weight575.50 g/mol
Exact Mass575.21
IUPAC Name1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCC(=O)N1CCOCC2(CCC(CN(C)Cc3cccnc3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3.2C2HF3O2/c1-3-18(23)22-9-10-24-15-19(14-22)7-6-17(25-19)13-21(2)12-16-5-4-8-20-11-16;2*3-2(4,5)1(6)7/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3;2*(H,6,7)
InChIKeyASKSWZABHMNHAD-UHFFFAOYSA-N
XLogP2.97
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131642573
1-[(2S,5R)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 97452276
1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
CID 97385828
2-(3,4-dihydro-2H-chromen-6-yl)-1-[7-[[methyl(pyridin-3-ylmethyl)amino]methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155862593
1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid
CID 155869325
N-(furan-2-ylmethyl)-N-methyl-1-(7-methylsulfonyl-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl)methanamine;2,2,2-trifluoroacetic acid
CID 155848323
2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131663642
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
(3,5-dimethoxyphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155868446
1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
CID 97385846
[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridin-3-ylmethanone
CID 131655910

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155835024) is 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is CCC(=O)N1CCOCC2(CCC(CN(C)Cc3cccnc3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ASKSWZABHMNHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.2C2HF3O2/c1-3-18(23)22-9-10-24-15-19(14-22)7-6-17(25-19)13-21(2)12-16-5-4-8-20-11-16;2*3-2(4,5)1(6)7/h4-5,8,11,17H,3,6-7,9-10,12-15H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).