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

C25H34F6N2O6 — CID 155832501

IUPAC(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1CN1CC[C@@]2(CN(C)C[C@@H]2COCC2CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.2C2HF3O2/c1-22-12-19(14-25-13-17-7-8-17)21(15-22)9-10-23(16-21)11-18-5-3-4-6-20(18)24-2;2*3-2(4,5)1(6)7/h3-6,17,19H,7-16H2,1-2H3;2*(H,6,7)/t19-,21-;;/m1../s1
InChIKeyDHOPIWMHMOVZOO-YYMFTFNESA-N
MW572.54 g/mol
LogP4.14
Rot. Bonds7

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

(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832501) has the molecular formula C25H34F6N2O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832501
Molecular FormulaC25H34F6N2O6
Molecular Weight572.54 g/mol
Exact Mass572.23
IUPAC Name(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1CN1CC[C@@]2(CN(C)C[C@@H]2COCC2CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.2C2HF3O2/c1-22-12-19(14-25-13-17-7-8-17)21(15-22)9-10-23(16-21)11-18-5-3-4-6-20(18)24-2;2*3-2(4,5)1(6)7/h3-6,17,19H,7-16H2,1-2H3;2*(H,6,7)/t19-,21-;;/m1../s1
InChIKeyDHOPIWMHMOVZOO-YYMFTFNESA-N
XLogP4.14
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155843349
(5S,9S)-9-(methoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124815773
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
(5S,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 124822149
[(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
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852208
1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124800995
4-(methoxymethyl)-2-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155865418
(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
(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155837555
(4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831538

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155832501) is (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1CN1CC[C@@]2(CN(C)C[C@@H]2COCC2CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHOPIWMHMOVZOO-YYMFTFNESA-N. The full InChI is InChI=1S/C21H32N2O2.2C2HF3O2/c1-22-12-19(14-25-13-17-7-8-17)21(15-22)9-10-23(16-21)11-18-5-3-4-6-20(18)24-2;2*3-2(4,5)1(6)7/h3-6,17,19H,7-16H2,1-2H3;2*(H,6,7)/t19-,21-;;/m1../s1.
What are the key properties of (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).