[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone

C32H42N4O3 — CID 68987017

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
SMILESCOCCCO[C@H]1CCCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C32H42N4O3/c1-38-20-11-21-39-29-17-10-4-9-16-28(29)36-24-34-30(31(36)26-14-7-3-8-15-26)32(37)35-19-18-33-23-27(35)22-25-12-5-2-6-13-25/h2-3,5-8,12-15,24,27-29,33H,4,9-11,16-23H2,1H3/t27-,28+,29+/m1/s1
InChIKeyGLQNESQCRZJYBA-ULNSLHSMSA-N
MW530.71 g/mol
LogP5.13
Rot. Bonds10

About [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone

[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone (PubChem CID 68987017) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
PubChem CID68987017
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
SMILESCOCCCO[C@H]1CCCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C32H42N4O3/c1-38-20-11-21-39-29-17-10-4-9-16-28(29)36-24-34-30(31(36)26-14-7-3-8-15-26)32(37)35-19-18-33-23-27(35)22-25-12-5-2-6-13-25/h2-3,5-8,12-15,24,27-29,33H,4,9-11,16-23H2,1H3/t27-,28+,29+/m1/s1
InChIKeyGLQNESQCRZJYBA-ULNSLHSMSA-N
XLogP5.13
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone (CID 68987017) is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone is COCCCO[C@H]1CCCCC[C@@H]1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone?
The InChIKey is GLQNESQCRZJYBA-ULNSLHSMSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-38-20-11-21-39-29-17-10-4-9-16-28(29)36-24-34-30(31(36)26-14-7-3-8-15-26)32(37)35-19-18-33-23-27(35)22-25-12-5-2-6-13-25/h2-3,5-8,12-15,24,27-29,33H,4,9-11,16-23H2,1H3/t27-,28+,29+/m1/s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone?
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone has a molecular weight of 530.71 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone is sourced from PubChem (CID 68987017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).