5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid

C27H31N5O5 — CID 59324514

IUPAC5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCNC[C@H]4Cc4ccccc4)c3)C2=O)o1
InChIInChI=1S/C27H31N5O5/c33-25(32-13-11-28-15-20(32)14-19-6-2-1-3-7-19)22-17-31(18-29-22)23-8-4-5-12-30(26(23)34)16-21-9-10-24(37-21)27(35)36/h1-3,6-7,9-10,17-18,20,23,28H,4-5,8,11-16H2,(H,35,36)/t20-,23?/m1/s1
InChIKeyZZMQXWADFNGZIT-PPUHSXQSSA-N
MW505.58 g/mol
LogP2.58
Rot. Bonds7

About 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid

5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 59324514) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid
PubChem CID59324514
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCNC[C@H]4Cc4ccccc4)c3)C2=O)o1
InChIInChI=1S/C27H31N5O5/c33-25(32-13-11-28-15-20(32)14-19-6-2-1-3-7-19)22-17-31(18-29-22)23-8-4-5-12-30(26(23)34)16-21-9-10-24(37-21)27(35)36/h1-3,6-7,9-10,17-18,20,23,28H,4-5,8,11-16H2,(H,35,36)/t20-,23?/m1/s1
InChIKeyZZMQXWADFNGZIT-PPUHSXQSSA-N
XLogP2.58
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate
CID 59324797
2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 69174482
(2R)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexan-1-one
CID 68990940
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-hydroxycycloheptyl]-2-phenylimidazol-4-yl]methanone
CID 69255309
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylpyrazol-3-yl)methanone
CID 25265689
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2R)-2-fluorocyclohexyl]-5-phenylimidazol-4-yl]methanone
CID 68985061
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1R,2S)-2-hydroxycycloheptyl]-5-phenylimidazol-4-yl]methanone;hydrochloride
CID 68991399
(2-benzylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 76587190
(2-benzylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 82247957
(3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68664956
(2-benzylpiperazin-1-yl)-[5-(3,5-difluorophenyl)-1-[(1S,2R)-2-hydroxycyclohexyl]imidazol-4-yl]methanone
CID 69174907

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid (CID 59324514) is 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCNC[C@H]4Cc4ccccc4)c3)C2=O)o1.
What is the InChIKey of 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is ZZMQXWADFNGZIT-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H31N5O5/c33-25(32-13-11-28-15-20(32)14-19-6-2-1-3-7-19)22-17-31(18-29-22)23-8-4-5-12-30(26(23)34)16-21-9-10-24(37-21)27(35)36/h1-3,6-7,9-10,17-18,20,23,28H,4-5,8,11-16H2,(H,35,36)/t20-,23?/m1/s1.
What are the key properties of 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid?
5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 505.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 59324514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).