(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

C22H29N3O4 — CID 165421507

IUPAC(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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cccc(OCCN2CCCCC2)c1
InChIInChI=1S/C22H29N3O4/c26-19-15-29-20-18(14-28-21(19)20)25-10-7-23-22(25)16-5-4-6-17(13-16)27-12-11-24-8-2-1-3-9-24/h4-7,10,13,18-21,26H,1-3,8-9,11-12,14-15H2/t18-,19+,20+,21+/m0/s1
InChIKeyNPZCBNPNAINNLM-DOIPELPJSA-N
MW399.49 g/mol
LogP2.11
Rot. Bonds6

About (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

(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 (PubChem CID 165421507) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165421507
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(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
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cccc(OCCN2CCCCC2)c1
InChIInChI=1S/C22H29N3O4/c26-19-15-29-20-18(14-28-21(19)20)25-10-7-23-22(25)16-5-4-6-17(13-16)27-12-11-24-8-2-1-3-9-24/h4-7,10,13,18-21,26H,1-3,8-9,11-12,14-15H2/t18-,19+,20+,21+/m0/s1
InChIKeyNPZCBNPNAINNLM-DOIPELPJSA-N
XLogP2.11
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
(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
(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
(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
(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
(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
5-[3-(2-piperidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403649
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide
CID 63678115
4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid
CID 167844599
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1ccnc1-c1cccc(OCCN2CCCCC2)c1.
What is the InChIKey of (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?
The InChIKey is NPZCBNPNAINNLM-DOIPELPJSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-19-15-29-20-18(14-28-21(19)20)25-10-7-23-22(25)16-5-4-6-17(13-16)27-12-11-24-8-2-1-3-9-24/h4-7,10,13,18-21,26H,1-3,8-9,11-12,14-15H2/t18-,19+,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165421507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).