(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O6 — CID 127023401

IUPAC(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@H]1CO[C@H]2CCN(Cc3ccc4ccccc4n3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.2C2HF3O2/c1-21-20(24)16-10-15-11-23(9-8-19(15)25-13-16)12-17-7-6-14-4-2-3-5-18(14)22-17;2*3-2(4,5)1(6)7/h2-7,15-16,19H,8-13H2,1H3,(H,21,24);2*(H,6,7)/t15-,16-,19+;;/m1../s1
InChIKeyFGBIPILASZGAIS-FNNNGWSXSA-N
MW567.48 g/mol
LogP3.47
Rot. Bonds3

About (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023401) has the molecular formula C24H27F6N3O6 and a molecular weight of 567.48 g/mol. Its IUPAC name is (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023401
Molecular FormulaC24H27F6N3O6
Molecular Weight567.48 g/mol
Exact Mass567.18
IUPAC Name(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@H]1CO[C@H]2CCN(Cc3ccc4ccccc4n3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.2C2HF3O2/c1-21-20(24)16-10-15-11-23(9-8-19(15)25-13-16)12-17-7-6-14-4-2-3-5-18(14)22-17;2*3-2(4,5)1(6)7/h2-7,15-16,19H,8-13H2,1H3,(H,21,24);2*(H,6,7)/t15-,16-,19+;;/m1../s1
InChIKeyFGBIPILASZGAIS-FNNNGWSXSA-N
XLogP3.47
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[(3R,4aR,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171692711
N,1-dimethyl-4-(quinolin-2-ylmethyl)-1,4-diazepane-6-carboxamide
CID 155983258
(3S,4aS,8aR)-N-methyl-6-[(1-methylindol-3-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124815692
(3S,4aS,8aR)-N-methyl-6-(2-phenylmethoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124802231
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155847198
[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]carbamic acid
CID 154457782
N-methyl-2-[5-(quinolin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171693397
(3aR,7aR)-N-propan-2-yl-5-(quinolin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 171696529
(3S,4aS,8aR)-N-pyrazin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 124782169
(3R,4S)-4-hydroxy-1-(quinolin-2-ylmethyl)piperidine-3-carboxylic acid
CID 164698384
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828187

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023401) is (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@H]1CO[C@H]2CCN(Cc3ccc4ccccc4n3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FGBIPILASZGAIS-FNNNGWSXSA-N. The full InChI is InChI=1S/C20H25N3O2.2C2HF3O2/c1-21-20(24)16-10-15-11-23(9-8-19(15)25-13-16)12-17-7-6-14-4-2-3-5-18(14)22-17;2*3-2(4,5)1(6)7/h2-7,15-16,19H,8-13H2,1H3,(H,21,24);2*(H,6,7)/t15-,16-,19+;;/m1../s1.
What are the key properties of (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aS)-N-methyl-6-(quinolin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).