(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

C28H35F3N4O5 — CID 68968300

IUPAC(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
SMILESCC1(C)COc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O3.C2HF3O2/c1-25(2)18-32-22-5-3-4-19(23(22)33-25)17-29-12-8-26(9-13-29)10-14-30(15-11-26)24(31)21-7-6-20(27)16-28-21;3-2(4,5)1(6)7/h3-7,16H,8-15,17-18,27H2,1-2H3;(H,6,7)
InChIKeyRDNGQAGQKDQGQV-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.37
Rot. Bonds3

About (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

(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 (PubChem CID 68968300) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68968300
Molecular FormulaC28H35F3N4O5
Molecular Weight564.61 g/mol
Exact Mass564.26
IUPAC Name(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
SMILESCC1(C)COc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O3.C2HF3O2/c1-25(2)18-32-22-5-3-4-19(23(22)33-25)17-29-12-8-26(9-13-29)10-14-30(15-11-26)24(31)21-7-6-20(27)16-28-21;3-2(4,5)1(6)7/h3-7,16H,8-15,17-18,27H2,1-2H3;(H,6,7)
InChIKeyRDNGQAGQKDQGQV-UHFFFAOYSA-N
XLogP4.37
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RDNGQAGQKDQGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3.C2HF3O2/c1-25(2)18-32-22-5-3-4-19(23(22)33-25)17-29-12-8-26(9-13-29)10-14-30(15-11-26)24(31)21-7-6-20(27)16-28-21;3-2(4,5)1(6)7/h3-7,16H,8-15,17-18,27H2,1-2H3;(H,6,7).
What are the key properties of (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?
(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 has a molecular weight of 564.61 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68968300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).