3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

C25H26F3N3O4 — CID 155836930

IUPAC3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1coc(CN2CCC3(CC2)Oc2ccccc2-c2ncn(CC4CC4)c23)c1
InChIInChI=1S/C23H25N3O2.C2HF3O2/c1-2-6-20-19(5-1)21-22(26(16-24-21)14-17-7-8-17)23(28-20)9-11-25(12-10-23)15-18-4-3-13-27-18;3-2(4,5)1(6)7/h1-6,13,16-17H,7-12,14-15H2;(H,6,7)
InChIKeyUMYGIYYMRWJFLD-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.07
Rot. Bonds4

About 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid

3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 155836930) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID155836930
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1coc(CN2CCC3(CC2)Oc2ccccc2-c2ncn(CC4CC4)c23)c1
InChIInChI=1S/C23H25N3O2.C2HF3O2/c1-2-6-20-19(5-1)21-22(26(16-24-21)14-17-7-8-17)23(28-20)9-11-25(12-10-23)15-18-4-3-13-27-18;3-2(4,5)1(6)7/h1-6,13,16-17H,7-12,14-15H2;(H,6,7)
InChIKeyUMYGIYYMRWJFLD-UHFFFAOYSA-N
XLogP5.07
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155847994
3-(2-methylpropyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836166
[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832672
N,N-diethyl-1'-(furan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155865459
9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746910
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
N-[7-(furan-2-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155845063
8-(furan-2-ylmethyl)-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859618
4-(dimethylamino)-1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 117011999
(5R)-4-(cyclopropylmethyl)-9-(furan-2-ylmethyl)-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471586
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
8-(furan-2-ylmethyl)-3-(methoxymethyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746867

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid (CID 155836930) is 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1coc(CN2CCC3(CC2)Oc2ccccc2-c2ncn(CC4CC4)c23)c1.
What is the InChIKey of 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is UMYGIYYMRWJFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C2HF3O2/c1-2-6-20-19(5-1)21-22(26(16-24-21)14-17-7-8-17)23(28-20)9-11-25(12-10-23)15-18-4-3-13-27-18;3-2(4,5)1(6)7/h1-6,13,16-17H,7-12,14-15H2;(H,6,7).
What are the key properties of 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid?
3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 489.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[chromeno[3,4-d]imidazole-4,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).