tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol

C39H42N6O6 — CID 157488820

IUPACtert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)C1.Oc1ccc(-c2cc(O[C@H]3CCNC3)c3cncn3c2)cc1
InChIInChI=1S/C22H25N3O4.C17H17N3O2/c1-22(2,3)29-21(27)24-9-8-18(13-24)28-20-10-16(12-25-14-23-11-19(20)25)15-4-6-17(26)7-5-15;21-14-3-1-12(2-4-14)13-7-17(22-15-5-6-18-8-15)16-9-19-11-20(16)10-13/h4-7,10-12,14,18,26H,8-9,13H2,1-3H3;1-4,7,9-11,15,18,21H,5-6,8H2/t18-;15-/m00/s1
InChIKeyBXALJFAFWJGDOZ-OSTUKCPISA-N
MW690.80 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol

tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol (PubChem CID 157488820) has the molecular formula C39H42N6O6 and a molecular weight of 690.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol
PubChem CID157488820
Molecular FormulaC39H42N6O6
Molecular Weight690.80 g/mol
Exact Mass690.32
IUPAC Nametert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)C1.Oc1ccc(-c2cc(O[C@H]3CCNC3)c3cncn3c2)cc1
InChIInChI=1S/C22H25N3O4.C17H17N3O2/c1-22(2,3)29-21(27)24-9-8-18(13-24)28-20-10-16(12-25-14-23-11-19(20)25)15-4-6-17(26)7-5-15;21-14-3-1-12(2-4-14)13-7-17(22-15-5-6-18-8-15)16-9-19-11-20(16)10-13/h4-7,10-12,14,18,26H,8-9,13H2,1-3H3;1-4,7,9-11,15,18,21H,5-6,8H2/t18-;15-/m00/s1
InChIKeyBXALJFAFWJGDOZ-OSTUKCPISA-N
XLogP6.54
TPSA135.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol?
The IUPAC name of tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol (CID 157488820) is tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol.
What is the SMILES notation for tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol?
The canonical SMILES for tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)C1.Oc1ccc(-c2cc(O[C@H]3CCNC3)c3cncn3c2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol?
The InChIKey is BXALJFAFWJGDOZ-OSTUKCPISA-N. The full InChI is InChI=1S/C22H25N3O4.C17H17N3O2/c1-22(2,3)29-21(27)24-9-8-18(13-24)28-20-10-16(12-25-14-23-11-19(20)25)15-4-6-17(26)7-5-15;21-14-3-1-12(2-4-14)13-7-17(22-15-5-6-18-8-15)16-9-19-11-20(16)10-13/h4-7,10-12,14,18,26H,8-9,13H2,1-3H3;1-4,7,9-11,15,18,21H,5-6,8H2/t18-;15-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol?
tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol has a molecular weight of 690.80 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxypyrrolidine-1-carboxylate;4-[8-[(3S)-pyrrolidin-3-yl]oxyimidazo[1,5-a]pyridin-6-yl]phenol is sourced from PubChem (CID 157488820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).