2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C18H23F6N3O5 — CID 172739195

IUPAC2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CC3(CCNCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O.2C2HF3O2/c1-18-13-3-2-12(8-16-13)9-17-10-14(11-17)4-6-15-7-5-14;2*3-2(4,5)1(6)7/h2-3,8,15H,4-7,9-11H2,1H3;2*(H,6,7)
InChIKeyIVZRNIZMFGHZNI-UHFFFAOYSA-N
MW475.39 g/mol
LogP2.54
Rot. Bonds3

About 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172739195) has the molecular formula C18H23F6N3O5 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID172739195
Molecular FormulaC18H23F6N3O5
Molecular Weight475.39 g/mol
Exact Mass475.15
IUPAC Name2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CC3(CCNCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O.2C2HF3O2/c1-18-13-3-2-12(8-16-13)9-17-10-14(11-17)4-6-15-7-5-14;2*3-2(4,5)1(6)7/h2-3,8,15H,4-7,9-11H2,1H3;2*(H,6,7)
InChIKeyIVZRNIZMFGHZNI-UHFFFAOYSA-N
XLogP2.54
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 172739195) is 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CC3(CCNCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IVZRNIZMFGHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.2C2HF3O2/c1-18-13-3-2-12(8-16-13)9-17-10-14(11-17)4-6-15-7-5-14;2*3-2(4,5)1(6)7/h2-3,8,15H,4-7,9-11H2,1H3;2*(H,6,7).
What are the key properties of 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 475.39 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3-pyridinyl)methyl]-2,7-diazaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172739195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).