(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6 — CID 171694173

IUPAC(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCOC[C@]2(CN(C)C[C@H]2C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-14-9-19(2)11-17(14)12-20(7-8-22-13-17)10-15-5-4-6-18-16(15)21-3;2*3-2(4,5)1(6)7/h4-6,14H,7-13H2,1-3H3;2*(H,6,7)/t14-,17+;;/m1../s1
InChIKeyXCSMJEXUEZYOCO-YSEASCLGSA-N
MW533.47 g/mol
LogP2.76
Rot. Bonds3

About (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171694173) has the molecular formula C21H29F6N3O6 and a molecular weight of 533.47 g/mol. Its IUPAC name is (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171694173
Molecular FormulaC21H29F6N3O6
Molecular Weight533.47 g/mol
Exact Mass533.20
IUPAC Name(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCOC[C@]2(CN(C)C[C@H]2C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.2C2HF3O2/c1-14-9-19(2)11-17(14)12-20(7-8-22-13-17)10-15-5-4-6-18-16(15)21-3;2*3-2(4,5)1(6)7/h4-6,14H,7-13H2,1-3H3;2*(H,6,7)/t14-,17+;;/m1../s1
InChIKeyXCSMJEXUEZYOCO-YSEASCLGSA-N
XLogP2.76
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171693225
9-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747101
(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155827164
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155844429
8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155854318
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155830849
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 127023936
8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155848112
3-(methoxymethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696000

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171694173) is (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CCOC[C@]2(CN(C)C[C@H]2C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XCSMJEXUEZYOCO-YSEASCLGSA-N. The full InChI is InChI=1S/C17H27N3O2.2C2HF3O2/c1-14-9-19(2)11-17(14)12-20(7-8-22-13-17)10-15-5-4-6-18-16(15)21-3;2*3-2(4,5)1(6)7/h4-6,14H,7-13H2,1-3H3;2*(H,6,7)/t14-,17+;;/m1../s1.
What are the key properties of (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 533.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).