(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]

C19H25N3O2 — CID 90898148

IUPAC(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCO[C@H]1O[C@@]2(CCN(CCCCn3ccnc3)C2)c2ccccc21
InChIInChI=1S/C19H25N3O2/c1-23-18-16-6-2-3-7-17(16)19(24-18)8-12-21(14-19)10-4-5-11-22-13-9-20-15-22/h2-3,6-7,9,13,15,18H,4-5,8,10-12,14H2,1H3/t18-,19+/m0/s1
InChIKeyVXHNMCCMEHPVPA-RBUKOAKNSA-N
MW327.43 g/mol
LogP2.94
Rot. Bonds6

About (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]

(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] (PubChem CID 90898148) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine].

Molecular Properties

Compound Name(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
PubChem CID90898148
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCO[C@H]1O[C@@]2(CCN(CCCCn3ccnc3)C2)c2ccccc21
InChIInChI=1S/C19H25N3O2/c1-23-18-16-6-2-3-7-17(16)19(24-18)8-12-21(14-19)10-4-5-11-22-13-9-20-15-22/h2-3,6-7,9,13,15,18H,4-5,8,10-12,14H2,1H3/t18-,19+/m0/s1
InChIKeyVXHNMCCMEHPVPA-RBUKOAKNSA-N
XLogP2.94
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,3R)-1'-butyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
CID 90713797
(2R,4S)-9-(3-imidazol-1-ylpropyl)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
CID 154564933
1-(3-imidazol-1-ylpropyl)-4-propylpiperazine
CID 174856512
(3R,4R)-4-(hydroxymethyl)-1-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-4-propylpiperidin-3-ol
CID 155911930
(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 124617607
1-[3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propyl]imidazole
CID 75483244
3,3-diethyl-1-(3-imidazol-1-ylpropyl)-1,4-diazepane
CID 64870345
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 70778854
7-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 156606110
[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545229
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-(8-phenyloctyl)imidazole
CID 102394184

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The IUPAC name of (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] (CID 90898148) is (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine].
What is the SMILES notation for (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The canonical SMILES for (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] is CO[C@H]1O[C@@]2(CCN(CCCCn3ccnc3)C2)c2ccccc21.
What is the InChIKey of (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The InChIKey is VXHNMCCMEHPVPA-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-23-18-16-6-2-3-7-17(16)19(24-18)8-12-21(14-19)10-4-5-11-22-13-9-20-15-22/h2-3,6-7,9,13,15,18H,4-5,8,10-12,14H2,1H3/t18-,19+/m0/s1.
What are the key properties of (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]?
(1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] has a molecular weight of 327.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1'-(4-imidazol-1-ylbutyl)-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine] is sourced from PubChem (CID 90898148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).