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

C25H29F6N3O5 — CID 118746286

IUPAC7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccccn3)CC1)N(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O.2C2HF3O2/c1-23-12-8-17-6-7-19(25-2)15-20(17)21(23)9-13-24(14-10-21)16-18-5-3-4-11-22-18;2*3-2(4,5)1(6)7/h3-7,11,15H,8-10,12-14,16H2,1-2H3;2*(H,6,7)
InChIKeyVWHCJCKJZJJWJG-UHFFFAOYSA-N
MW565.51 g/mol
LogP4.34
Rot. Bonds3

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

7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746286) has the molecular formula C25H29F6N3O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID118746286
Molecular FormulaC25H29F6N3O5
Molecular Weight565.51 g/mol
Exact Mass565.20
IUPAC Name7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc2c(c1)C1(CCN(Cc3ccccn3)CC1)N(C)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N3O.2C2HF3O2/c1-23-12-8-17-6-7-19(25-2)15-20(17)21(23)9-13-24(14-10-21)16-18-5-3-4-11-22-18;2*3-2(4,5)1(6)7/h3-7,11,15H,8-10,12-14,16H2,1-2H3;2*(H,6,7)
InChIKeyVWHCJCKJZJJWJG-UHFFFAOYSA-N
XLogP4.34
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686146
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
1-methyl-4-(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171689835
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
1-[(4-methoxy-2-pyridinyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167924639

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) (CID 118746286) is 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)C1(CCN(Cc3ccccn3)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'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VWHCJCKJZJJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2C2HF3O2/c1-23-12-8-17-6-7-19(25-2)15-20(17)21(23)9-13-24(14-10-21)16-18-5-3-4-11-22-18;2*3-2(4,5)1(6)7/h3-7,11,15H,8-10,12-14,16H2,1-2H3;2*(H,6,7).
What are the key properties of 7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)?
7-methoxy-2-methyl-1'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.51 g/mol, XLogP of 4.34, 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'-(pyridin-2-ylmethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).