ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate

C35H39N5O5 — CID 59324797

IUPACethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCNC[C@H]4Cc4ccccc4)c3-c3ccccc3)C2=O)o1
InChIInChI=1S/C35H39N5O5/c1-2-44-35(43)30-17-16-28(45-30)23-38-19-10-9-15-29(33(38)41)40-24-37-31(32(40)26-13-7-4-8-14-26)34(42)39-20-18-36-22-27(39)21-25-11-5-3-6-12-25/h3-8,11-14,16-17,24,27,29,36H,2,9-10,15,18-23H2,1H3/t27-,29?/m1/s1
InChIKeyLNAYMSUZJTXHAU-SCBLGKRXSA-N
MW609.73 g/mol
LogP4.73
Rot. Bonds9

About ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate

ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 59324797) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID59324797
Molecular FormulaC35H39N5O5
Molecular Weight609.73 g/mol
Exact Mass609.30
IUPAC Nameethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCNC[C@H]4Cc4ccccc4)c3-c3ccccc3)C2=O)o1
InChIInChI=1S/C35H39N5O5/c1-2-44-35(43)30-17-16-28(45-30)23-38-19-10-9-15-29(33(38)41)40-24-37-31(32(40)26-13-7-4-8-14-26)34(42)39-20-18-36-22-27(39)21-25-11-5-3-6-12-25/h3-8,11-14,16-17,24,27,29,36H,2,9-10,15,18-23H2,1H3/t27-,29?/m1/s1
InChIKeyLNAYMSUZJTXHAU-SCBLGKRXSA-N
XLogP4.73
TPSA109.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]imidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylic acid
CID 59324514
[(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
(3R)-3-benzyl-4-[1-[1-(cyclopropylmethyl)-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68664956
(3R)-3-benzyl-4-[1-[1-[(4-methylsulfonylphenyl)methyl]-2-oxoazepan-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68664162
[2-[4-[(2S)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cyclohexyl] N-methylcarbamate
CID 90966634
[(2R)-2-benzylpiperazin-1-yl]-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazol-4-yl]methanone
CID 68990733
[1-[(1S,2R)-2-hydroxycyclohexyl]-5-phenylimidazol-4-yl]-[(2R)-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 68986785
[(1S,2S)-2-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]cycloheptyl]-(furan-2-ylmethyl)carbamic acid
CID 68988955
[(2R)-2-benzylpiperazin-1-yl]-[1-[(1S,2S)-2-(3-methoxypropoxy)cycloheptyl]-5-phenylimidazol-4-yl]methanone
CID 68987017

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate (CID 59324797) is ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CN2CCCCC(n3cnc(C(=O)N4CCNC[C@H]4Cc4ccccc4)c3-c3ccccc3)C2=O)o1.
What is the InChIKey of ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is LNAYMSUZJTXHAU-SCBLGKRXSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-2-44-35(43)30-17-16-28(45-30)23-38-19-10-9-15-29(33(38)41)40-24-37-31(32(40)26-13-7-4-8-14-26)34(42)39-20-18-36-22-27(39)21-25-11-5-3-6-12-25/h3-8,11-14,16-17,24,27,29,36H,2,9-10,15,18-23H2,1H3/t27-,29?/m1/s1.
What are the key properties of ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate?
ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 609.73 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-[4-[(2R)-2-benzylpiperazine-1-carbonyl]-5-phenylimidazol-1-yl]-2-oxoazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 59324797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).