tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate

C25H30N4O3 — CID 54277257

IUPACtert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1cccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccncc2)c1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-24(30)29-14-10-18(11-15-29)23-27-21(17-8-12-26-13-9-17)22(28-23)19-6-5-7-20(16-19)31-4/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3,(H,27,28)
InChIKeyROGPVDGTMFILIY-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 54277257) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID54277257
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nametert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1cccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccncc2)c1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-24(30)29-14-10-18(11-15-29)23-27-21(17-8-12-26-13-9-17)22(28-23)19-6-5-7-20(16-19)31-4/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3,(H,27,28)
InChIKeyROGPVDGTMFILIY-UHFFFAOYSA-N
XLogP5.26
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 54277257) is tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate is COc1cccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2-c2ccncc2)c1.
What is the InChIKey of tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ROGPVDGTMFILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(2,3)32-24(30)29-14-10-18(11-15-29)23-27-21(17-8-12-26-13-9-17)22(28-23)19-6-5-7-20(16-19)31-4/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54277257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).