3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid

C30H37N5O5 — CID 68664490

IUPAC3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid
SMILESCOCC1(O)CCN(C(=O)O)C(C)C1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H37N5O5/c1-21-27(30(39,19-40-2)13-15-33(21)29(37)38)35-20-32-25(26(35)23-11-7-4-8-12-23)28(36)34-16-14-31-18-24(34)17-22-9-5-3-6-10-22/h3-12,20-21,24,27,31,39H,13-19H2,1-2H3,(H,37,38)/t21?,24-,27?,30?/m1/s1
InChIKeyLOWZKFFVNNUGBC-NKKZFNTFSA-N
MW547.66 g/mol
LogP2.90
Rot. Bonds7

About 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid

3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid (PubChem CID 68664490) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid
PubChem CID68664490
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid
SMILESCOCC1(O)CCN(C(=O)O)C(C)C1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H37N5O5/c1-21-27(30(39,19-40-2)13-15-33(21)29(37)38)35-20-32-25(26(35)23-11-7-4-8-12-23)28(36)34-16-14-31-18-24(34)17-22-9-5-3-6-10-22/h3-12,20-21,24,27,31,39H,13-19H2,1-2H3,(H,37,38)/t21?,24-,27?,30?/m1/s1
InChIKeyLOWZKFFVNNUGBC-NKKZFNTFSA-N
XLogP2.90
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzonitrile;hydrochloride
CID 68988072
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68989321
[(2R)-2-(2,2-dimethylpropyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68988968
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-hydroxy-2-[(3-methyloxetan-3-yl)methoxymethyl]cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988507
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[2-[(1,1-dioxothian-4-yl)methoxymethyl]-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68988578
[1-[(1-benzyl-4-hydroxypiperidin-4-yl)methyl]-5-phenylimidazol-4-yl]-[(2R)-2-benzylpiperazin-1-yl]methanone
CID 69266967
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
CID 68987017
[(2S)-2-(benzimidazol-1-ylmethyl)piperazin-1-yl]-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68987433
N-[2-[(2R)-1-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazin-2-yl]ethyl]-N-phenylcyclopropanecarboxamide
CID 68987286
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid (CID 68664490) is 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid is COCC1(O)CCN(C(=O)O)C(C)C1n1cnc(C(=O)N2CCNC[C@H]2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid?
The InChIKey is LOWZKFFVNNUGBC-NKKZFNTFSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-21-27(30(39,19-40-2)13-15-33(21)29(37)38)35-20-32-25(26(35)23-11-7-4-8-12-23)28(36)34-16-14-31-18-24(34)17-22-9-5-3-6-10-22/h3-12,20-21,24,27,31,39H,13-19H2,1-2H3,(H,37,38)/t21?,24-,27?,30?/m1/s1.
What are the key properties of 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid?
3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid has a molecular weight of 547.66 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-4-hydroxy-4-(methoxymethyl)-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68664490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).