[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride

C28H35ClN4O2 — CID 68991399

IUPAC[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ncn([C@@H]2CCCCC[C@@H]2O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H34N4O2.ClH/c33-25-15-9-3-8-14-24(25)32-20-30-26(27(32)22-12-6-2-7-13-22)28(34)31-17-16-29-19-23(31)18-21-10-4-1-5-11-21;/h1-2,4-7,10-13,20,23-25,29,33H,3,8-9,14-19H2;1H/t23-,24-,25+;/m1./s1
InChIKeySUTGWHICFDUAJY-JEHCJLHBSA-N
MW495.07 g/mol
LogP4.49
Rot. Bonds5

About [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride

[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride (PubChem CID 68991399) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
PubChem CID68991399
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC Name[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ncn([C@@H]2CCCCC[C@@H]2O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1
InChIInChI=1S/C28H34N4O2.ClH/c33-25-15-9-3-8-14-24(25)32-20-30-26(27(32)22-12-6-2-7-13-22)28(34)31-17-16-29-19-23(31)18-21-10-4-1-5-11-21;/h1-2,4-7,10-13,20,23-25,29,33H,3,8-9,14-19H2;1H/t23-,24-,25+;/m1./s1
InChIKeySUTGWHICFDUAJY-JEHCJLHBSA-N
XLogP4.49
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride (CID 68991399) is [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride is Cl.O=C(c1ncn([C@@H]2CCCCC[C@@H]2O)c1-c1ccccc1)N1CCNC[C@H]1Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
The InChIKey is SUTGWHICFDUAJY-JEHCJLHBSA-N. The full InChI is InChI=1S/C28H34N4O2.ClH/c33-25-15-9-3-8-14-24(25)32-20-30-26(27(32)22-12-6-2-7-13-22)28(34)31-17-16-29-19-23(31)18-21-10-4-1-5-11-21;/h1-2,4-7,10-13,20,23-25,29,33H,3,8-9,14-19H2;1H/t23-,24-,25+;/m1./s1.
What are the key properties of [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride?
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride has a molecular weight of 495.07 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 68991399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).