[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone

C34H39N5O2 — CID 69266967

IUPAC[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone
SMILESO=C(c1ncn(CC2(O)CCN(Cc3ccccc3)CC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C34H39N5O2/c40-33(39-21-18-35-23-30(39)22-27-10-4-1-5-11-27)31-32(29-14-8-3-9-15-29)38(26-36-31)25-34(41)16-19-37(20-17-34)24-28-12-6-2-7-13-28/h1-15,26,30,35,41H,16-25H2/t30-/m1/s1
InChIKeyHJPZRCNUGCBVSI-SSEXGKCCSA-N
MW549.72 g/mol
LogP4.23
Rot. Bonds8

About [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone

[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone (PubChem CID 69266967) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone
PubChem CID69266967
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone
SMILESO=C(c1ncn(CC2(O)CCN(Cc3ccccc3)CC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C34H39N5O2/c40-33(39-21-18-35-23-30(39)22-27-10-4-1-5-11-27)31-32(29-14-8-3-9-15-29)38(26-36-31)25-34(41)16-19-37(20-17-34)24-28-12-6-2-7-13-28/h1-15,26,30,35,41H,16-25H2/t30-/m1/s1
InChIKeyHJPZRCNUGCBVSI-SSEXGKCCSA-N
XLogP4.23
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone?
The IUPAC name of [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone (CID 69266967) is [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone?
The canonical SMILES for [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone is O=C(c1ncn(CC2(O)CCN(Cc3ccccc3)CC2)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone?
The InChIKey is HJPZRCNUGCBVSI-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H39N5O2/c40-33(39-21-18-35-23-30(39)22-27-10-4-1-5-11-27)31-32(29-14-8-3-9-15-29)38(26-36-31)25-34(41)16-19-37(20-17-34)24-28-12-6-2-7-13-28/h1-15,26,30,35,41H,16-25H2/t30-/m1/s1.
What are the key properties of [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone?
[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone has a molecular weight of 549.72 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone is sourced from PubChem (CID 69266967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).