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

C28H28N4O3 — CID 54402327

IUPACbenzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1cccc(-c2nc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]c2-c2ccncc2)c1
InChIInChI=1S/C28H28N4O3/c1-34-24-9-5-8-23(18-24)26-25(21-10-14-29-15-11-21)30-27(31-26)22-12-16-32(17-13-22)28(33)35-19-20-6-3-2-4-7-20/h2-11,14-15,18,22H,12-13,16-17,19H2,1H3,(H,30,31)
InChIKeyMQLKPBTULQSZSX-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.66
Rot. Bonds6

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

benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 54402327) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID54402327
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Namebenzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1cccc(-c2nc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]c2-c2ccncc2)c1
InChIInChI=1S/C28H28N4O3/c1-34-24-9-5-8-23(18-24)26-25(21-10-14-29-15-11-21)30-27(31-26)22-12-16-32(17-13-22)28(33)35-19-20-6-3-2-4-7-20/h2-11,14-15,18,22H,12-13,16-17,19H2,1H3,(H,30,31)
InChIKeyMQLKPBTULQSZSX-UHFFFAOYSA-N
XLogP5.66
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 54402327) is benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate is COc1cccc(-c2nc(C3CCN(C(=O)OCc4ccccc4)CC3)[nH]c2-c2ccncc2)c1.
What is the InChIKey of benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is MQLKPBTULQSZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-34-24-9-5-8-23(18-24)26-25(21-10-14-29-15-11-21)30-27(31-26)22-12-16-32(17-13-22)28(33)35-19-20-6-3-2-4-7-20/h2-11,14-15,18,22H,12-13,16-17,19H2,1H3,(H,30,31).
What are the key properties of benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 468.56 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(3-methoxyphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54402327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).