7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

C25H30F6N2O6 — CID 155847362

IUPAC7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccc(C)o3)CC1)N(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O2.2C2HF3O2/c1-16-4-6-19(25-16)15-23-12-9-21(10-13-23)20-14-18(24-3)7-5-17(20)8-11-22(21)2;2*3-2(4,5)1(6)7/h4-7,14H,8-13,15H2,1-3H3;2*(H,6,7)
InChIKeyLVBUCSIMHKIKNE-UHFFFAOYSA-N
MW568.51 g/mol
LogP4.84
Rot. Bonds3

About 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)

7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847362) has the molecular formula C25H30F6N2O6 and a molecular weight of 568.51 g/mol. Its IUPAC name is 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID155847362
Molecular FormulaC25H30F6N2O6
Molecular Weight568.51 g/mol
Exact Mass568.20
IUPAC Name7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccc(C)o3)CC1)N(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N2O2.2C2HF3O2/c1-16-4-6-19(25-16)15-23-12-9-21(10-13-23)20-14-18(24-3)7-5-17(20)8-11-22(21)2;2*3-2(4,5)1(6)7/h4-7,14H,8-13,15H2,1-3H3;2*(H,6,7)
InChIKeyLVBUCSIMHKIKNE-UHFFFAOYSA-N
XLogP4.84
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 118746286
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
3,7-dimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845884
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155833321
4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 55179307
(3aS,6aS)-N,N,2-trimethyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155841005
9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746910
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960
N-[(3-methoxyphenyl)methyl]-1'-[(5-methylfuran-2-yl)methyl]spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829424
[4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methanol
CID 104695286
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 155847362) is 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)C1(CCN(Cc3ccc(C)o3)CC1)N(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LVBUCSIMHKIKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.2C2HF3O2/c1-16-4-6-19(25-16)15-23-12-9-21(10-13-23)20-14-18(24-3)7-5-17(20)8-11-22(21)2;2*3-2(4,5)1(6)7/h4-7,14H,8-13,15H2,1-3H3;2*(H,6,7).
What are the key properties of 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.51 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-1'-[(5-methylfuran-2-yl)methyl]spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).