methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate

C30H29N3O3 — CID 10227615

IUPACmethyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H29N3O3/c1-36-28(35)25-14-12-23(13-15-25)22-33-21-18-31-29(33)30(26-10-6-3-7-11-26)16-19-32(20-17-30)27(34)24-8-4-2-5-9-24/h2-15,18,21H,16-17,19-20,22H2,1H3
InChIKeyQNBATKVAWDUJBE-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.94
Rot. Bonds6

About methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate

methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate (PubChem CID 10227615) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate
PubChem CID10227615
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Namemethyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H29N3O3/c1-36-28(35)25-14-12-23(13-15-25)22-33-21-18-31-29(33)30(26-10-6-3-7-11-26)16-19-32(20-17-30)27(34)24-8-4-2-5-9-24/h2-15,18,21H,16-17,19-20,22H2,1H3
InChIKeyQNBATKVAWDUJBE-UHFFFAOYSA-N
XLogP4.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate (CID 10227615) is methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate?
The InChIKey is QNBATKVAWDUJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-36-28(35)25-14-12-23(13-15-25)22-33-21-18-31-29(33)30(26-10-6-3-7-11-26)16-19-32(20-17-30)27(34)24-8-4-2-5-9-24/h2-15,18,21H,16-17,19-20,22H2,1H3.
What are the key properties of methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate has a molecular weight of 479.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1-benzoyl-4-phenylpiperidin-4-yl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10227615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).