(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O5S — CID 155843349

IUPAC(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1C[C@H](COCC2CC2)[C@]2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2OS.2C2HF3O2/c1-19-9-16(12-21-11-15-4-5-15)18(13-19)6-7-20(14-18)10-17-3-2-8-22-17;2*3-2(4,5)1(6)7/h2-3,8,15-16H,4-7,9-14H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyZIYQTTTYEBHHNP-XMHBETNISA-N
MW548.55 g/mol
LogP4.20
Rot. Bonds6

About (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843349) has the molecular formula C22H30F6N2O5S and a molecular weight of 548.55 g/mol. Its IUPAC name is (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843349
Molecular FormulaC22H30F6N2O5S
Molecular Weight548.55 g/mol
Exact Mass548.18
IUPAC Name(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1C[C@H](COCC2CC2)[C@]2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2OS.2C2HF3O2/c1-19-9-16(12-21-11-15-4-5-15)18(13-19)6-7-20(14-18)10-17-3-2-8-22-17;2*3-2(4,5)1(6)7/h2-3,8,15-16H,4-7,9-14H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1
InChIKeyZIYQTTTYEBHHNP-XMHBETNISA-N
XLogP4.20
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832501
(5S,9S)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane
CID 124820197
8-(furan-3-ylmethyl)-4-(methoxymethyl)-2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155864094
(5R,9S)-7-methyl-2-[(5-methylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155844740
4-(cyclopropylmethoxymethyl)-2-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863614
[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865861
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852208
(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155841768
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155846304

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155843349) is (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is CN1C[C@H](COCC2CC2)[C@]2(CCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZIYQTTTYEBHHNP-XMHBETNISA-N. The full InChI is InChI=1S/C18H28N2OS.2C2HF3O2/c1-19-9-16(12-21-11-15-4-5-15)18(13-19)6-7-20(14-18)10-17-3-2-8-22-17;2*3-2(4,5)1(6)7/h2-3,8,15-16H,4-7,9-14H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1.
What are the key properties of (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).