6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol

C27H29N3O — CID 126580908

IUPAC6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol
SMILESOc1ccc(-c2ccc(-c3cnc([C@@H]4C[C@@H]5CCC[C@@H]5N4)[nH]3)cc2)c2c1C1CCC2C1
InChIInChI=1S/C27H29N3O/c31-24-11-10-20(25-18-8-9-19(12-18)26(24)25)15-4-6-16(7-5-15)23-14-28-27(30-23)22-13-17-2-1-3-21(17)29-22/h4-7,10-11,14,17-19,21-22,29,31H,1-3,8-9,12-13H2,(H,28,30)/t17-,18?,19?,21-,22-/m0/s1
InChIKeyHAKWGMLQAIJDAI-LYRWKLJTSA-N
MW411.55 g/mol
LogP6.02
Rot. Bonds3

About 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol

6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol (PubChem CID 126580908) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol.

Molecular Properties

Compound Name6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol
PubChem CID126580908
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol
SMILESOc1ccc(-c2ccc(-c3cnc([C@@H]4C[C@@H]5CCC[C@@H]5N4)[nH]3)cc2)c2c1C1CCC2C1
InChIInChI=1S/C27H29N3O/c31-24-11-10-20(25-18-8-9-19(12-18)26(24)25)15-4-6-16(7-5-15)23-14-28-27(30-23)22-13-17-2-1-3-21(17)29-22/h4-7,10-11,14,17-19,21-22,29,31H,1-3,8-9,12-13H2,(H,28,30)/t17-,18?,19?,21-,22-/m0/s1
InChIKeyHAKWGMLQAIJDAI-LYRWKLJTSA-N
XLogP6.02
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol with MolForge

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Related Compounds

3-[5-[4-[4-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 24899595
2-(1-methylpyrrolidin-2-yl)-5-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazole
CID 144563616
tert-butyl (2S)-2-[5-[6-[2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl)-1H-imidazol-5-yl]biphenylen-2-yl]-1H-imidazol-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 144539533
(1R,3S,5R)-3-[5-[4-[(E)-2-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 58209601
(1S,3S,5S)-3-[5-[4-[6-[2-[(1S,3S,5S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 66982445
(1R,3S)-3-[5-[4-[6-[2-[(1R,3S)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 154194213
4-(2-cyclobutyl-1H-imidazol-5-yl)benzene-1,2-diol
CID 115037686
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole
CID 90054183
tert-butyl (2S,5S)-2-methyl-5-[5-[4-[6-[2-[(2S,5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118266998
3-[4-[4-[4-[2-(2-azabicyclo[3.1.0]hexan-3-yl)-1H-imidazol-5-yl]phenyl]phenyl]-5-methyl-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane
CID 123350976
methyl N-[(2S)-1-[(3S)-3-[5-[4-[6-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90053739
2-[(3S)-2-azabicyclo[3.1.0]hexan-3-yl]-5-[4-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-4-carbonitrile
CID 70673417

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol?
The IUPAC name of 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol (CID 126580908) is 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol.
What is the SMILES notation for 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol?
The canonical SMILES for 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol is Oc1ccc(-c2ccc(-c3cnc([C@@H]4C[C@@H]5CCC[C@@H]5N4)[nH]3)cc2)c2c1C1CCC2C1.
What is the InChIKey of 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol?
The InChIKey is HAKWGMLQAIJDAI-LYRWKLJTSA-N. The full InChI is InChI=1S/C27H29N3O/c31-24-11-10-20(25-18-8-9-19(12-18)26(24)25)15-4-6-16(7-5-15)23-14-28-27(30-23)22-13-17-2-1-3-21(17)29-22/h4-7,10-11,14,17-19,21-22,29,31H,1-3,8-9,12-13H2,(H,28,30)/t17-,18?,19?,21-,22-/m0/s1.
What are the key properties of 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol?
6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol has a molecular weight of 411.55 g/mol, XLogP of 6.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]-1H-imidazol-5-yl]phenyl]tricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-ol is sourced from PubChem (CID 126580908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).