(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid

C21H29N3O6 — CID 166598465

IUPAC(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
SMILESCCOc1ccc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1CN(C)C.O=CO
InChIInChI=1S/C20H27N3O4.CH2O2/c1-4-25-17-6-5-13(9-14(17)10-22(2)3)20-21-7-8-23(20)15-11-26-19-16(24)12-27-18(15)19;2-1-3/h5-9,15-16,18-19,24H,4,10-12H2,1-3H3;1H,(H,2,3)/t15-,16-,18-,19-;/m1./s1
InChIKeyZNBJWSRBQHSNOS-ZNSYCPMGSA-N
MW419.48 g/mol
LogP1.41
Rot. Bonds6

About (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid

(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid (PubChem CID 166598465) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
PubChem CID166598465
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid
SMILESCCOc1ccc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1CN(C)C.O=CO
InChIInChI=1S/C20H27N3O4.CH2O2/c1-4-25-17-6-5-13(9-14(17)10-22(2)3)20-21-7-8-23(20)15-11-26-19-16(24)12-27-18(15)19;2-1-3/h5-9,15-16,18-19,24H,4,10-12H2,1-3H3;1H,(H,2,3)/t15-,16-,18-,19-;/m1./s1
InChIKeyZNBJWSRBQHSNOS-ZNSYCPMGSA-N
XLogP1.41
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid with MolForge

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Related Compounds

(3S,3aR,6R,6aR)-3-[2-(3,4-dichlorophenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165419975
(3S,3aR,6R,6aR)-3-[2-(1-ethylindol-5-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426946
N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
CID 163335096
2-[[5-[1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]imidazol-2-yl]pyrimidin-2-yl]-methylamino]acetic acid
CID 165418517
(3S,3aR,6R,6aR)-3-[2-(4-pyridin-2-ylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421664
(3R,3aR,6R,6aR)-3-[2-(4-methoxy-2,5-dimethylphenyl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165425849
(3S,3aR,6R,6aR)-3-[2-[3-(2-piperidin-1-ylethoxy)phenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165421507
(3S,3aR,6R,6aR)-3-[2-[2-(benzylamino)pyrimidin-5-yl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165417753
(3R,3aR,6R,6aR)-3-[2-(1-benzothiophen-2-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 165426027
(3S,3aR,6R,6aR)-3-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 166612280
N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171707684
N,N-dimethyl-4-[1-[(3S,4R)-4-(pyridin-4-ylmethyl)oxolan-3-yl]imidazol-2-yl]aniline;formic acid
CID 171711936

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
The IUPAC name of (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid (CID 166598465) is (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid.
What is the SMILES notation for (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
The canonical SMILES for (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid is CCOc1ccc(-c2nccn2[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1CN(C)C.O=CO.
What is the InChIKey of (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
The InChIKey is ZNBJWSRBQHSNOS-ZNSYCPMGSA-N. The full InChI is InChI=1S/C20H27N3O4.CH2O2/c1-4-25-17-6-5-13(9-14(17)10-22(2)3)20-21-7-8-23(20)15-11-26-19-16(24)12-27-18(15)19;2-1-3/h5-9,15-16,18-19,24H,4,10-12H2,1-3H3;1H,(H,2,3)/t15-,16-,18-,19-;/m1./s1.
What are the key properties of (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid?
(3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid has a molecular weight of 419.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-3-[2-[3-[(dimethylamino)methyl]-4-ethoxyphenyl]imidazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;formic acid is sourced from PubChem (CID 166598465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).