tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H33N5O3 — CID 118647398

About tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118647398) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 118647398
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)c3cncn23)CC1
• InChI: InChI=1S/C29H33N5O3/c1-29(2,3)37-28(35)33-12-9-23(10-13-33)27-24(22-6-4-20(15-30)5-7-22)14-26(25-17-32-19-34(25)27)36-18-21-8-11-31-16-21/h4-7,9,14,17,19,21,31H,8,10-13,16,18H2,1-3H3/t21-/m1/s1
• InChIKey: YFXYFDBYTMCYLD-OAQYLSRUSA-N
• XLogP: 4.89
• TPSA: 91.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118647398) is tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(-c3ccc(C#N)cc3)cc(OC[C@@H]3CCNC3)c3cncn23)CC1.

What is the InChIKey of tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is YFXYFDBYTMCYLD-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-29(2,3)37-28(35)33-12-9-23(10-13-33)27-24(22-6-4-20(15-30)5-7-22)14-26(25-17-32-19-34(25)27)36-18-21-8-11-31-16-21/h4-7,9,14,17,19,21,31H,8,10-13,16,18H2,1-3H3/t21-/m1/s1.

What are the key properties of tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-(4-cyanophenyl)-8-[[(3R)-pyrrolidin-3-yl]methoxy]imidazo[1,5-a]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118647398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).