2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

C30H36F3N3O6 — CID 68971320

IUPAC2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccccc3CC(N)=O)CC4)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N3O4.C2HF3O2/c1-27(2)34-23-9-5-7-21(25(23)35-27)19-30-14-10-28(11-15-30)12-16-31(17-13-28)26(33)22-8-4-3-6-20(22)18-24(29)32;3-2(4,5)1(6)7/h3-9H,10-19H2,1-2H3,(H2,29,32);(H,6,7)
InChIKeyIAJSXKOJJKBDPU-UHFFFAOYSA-N
MW591.63 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid

2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 68971320) has the molecular formula C30H36F3N3O6 and a molecular weight of 591.63 g/mol. Its IUPAC name is 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID68971320
Molecular FormulaC30H36F3N3O6
Molecular Weight591.63 g/mol
Exact Mass591.26
IUPAC Name2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccccc3CC(N)=O)CC4)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N3O4.C2HF3O2/c1-27(2)34-23-9-5-7-21(25(23)35-27)19-30-14-10-28(11-15-30)12-16-31(17-13-28)26(33)22-8-4-3-6-20(22)18-24(29)32;3-2(4,5)1(6)7/h3-9H,10-19H2,1-2H3,(H2,29,32);(H,6,7)
InChIKeyIAJSXKOJJKBDPU-UHFFFAOYSA-N
XLogP4.37
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5-amino-2-pyridinyl)-[9-[(3,3-dimethyl-2H-1,4-benzodioxin-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 68968300
(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 69440109
2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid
CID 91358334
[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 68969472
[9-[(2,2-dimethyl-3H-1-benzofuran-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(5-hydroxy-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 68971484
[4-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]anilino] 2,2,2-trifluoroacetate
CID 87639134
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
[9-[(2-fluoro-5-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 69442872
1,6-dihydrocyclohepta[b]pyrrol-3-yl-[9-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 143424318
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
[3,5-bis(trifluoromethyl)phenyl]-[9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234615
[9-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 68968092

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 68971320) is 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccccc3CC(N)=O)CC4)c2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IAJSXKOJJKBDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4.C2HF3O2/c1-27(2)34-23-9-5-7-21(25(23)35-27)19-30-14-10-28(11-15-30)12-16-31(17-13-28)26(33)22-8-4-3-6-20(22)18-24(29)32;3-2(4,5)1(6)7/h3-9H,10-19H2,1-2H3,(H2,29,32);(H,6,7).
What are the key properties of 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 591.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68971320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).