8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C18H28F6N6O4 — CID 154887458

IUPAC8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCC2(CCCN(CCCn3cnnn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N6.2C2HF3O2/c1-18-7-2-5-14(11-18)6-3-8-19(12-14)9-4-10-20-13-15-16-17-20;2*3-2(4,5)1(6)7/h13H,2-12H2,1H3;2*(H,6,7)
InChIKeyBWBBZUWVGQEFPX-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.14
Rot. Bonds4

About 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887458) has the molecular formula C18H28F6N6O4 and a molecular weight of 506.45 g/mol. Its IUPAC name is 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887458
Molecular FormulaC18H28F6N6O4
Molecular Weight506.45 g/mol
Exact Mass506.21
IUPAC Name8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCC2(CCCN(CCCn3cnnn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N6.2C2HF3O2/c1-18-7-2-5-14(11-18)6-3-8-19(12-14)9-4-10-20-13-15-16-17-20;2*3-2(4,5)1(6)7/h13H,2-12H2,1H3;2*(H,6,7)
InChIKeyBWBBZUWVGQEFPX-UHFFFAOYSA-N
XLogP2.14
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
(6S)-2-(2-phenylethyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97156335
[3-(2-methoxyethyl)-1-[3-(tetrazol-1-yl)propyl]piperidin-3-yl]methanol
CID 72867912
1-[9-(2-phenylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45196357
(6R)-2-(2-pyridin-2-ylethyl)-8-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97137999
1-[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3-(tetrazol-1-yl)propan-1-one
CID 45204167
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 97129862
(4R)-2-methyl-4-phenyl-9-[3-(tetrazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97138060
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
2-methyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxylic acid
CID 113430628
ethane;2-ethyl-8-methyl-2,8-diazaspiro[3.5]nonane
CID 177048791

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 154887458) is 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is CN1CCCC2(CCCN(CCCn3cnnn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BWBBZUWVGQEFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6.2C2HF3O2/c1-18-7-2-5-14(11-18)6-3-8-19(12-14)9-4-10-20-13-15-16-17-20;2*3-2(4,5)1(6)7/h13H,2-12H2,1H3;2*(H,6,7).
What are the key properties of 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[3-(tetrazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).