4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid

C46H54N4O9 — CID 59976453

IUPAC4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid
SMILESC/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(OC)c(OC)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C46H54N4O9/c1-7-8-9-10-36-28-47-43(50(36)29-31-11-13-33(14-12-31)45(53)54)41(51)32-17-21-48(22-18-32)23-19-46(35-15-16-37(55-2)38(27-35)56-3)20-24-49(30-46)44(52)34-25-39(57-4)42(59-6)40(26-34)58-5/h7-16,25-28,32H,17-24,29-30H2,1-6H3,(H,53,54)/b8-7-,10-9-
InChIKeyVHFGIRRMVSIDIY-QRLRYFCNSA-N
MW806.96 g/mol
LogP7.03
Rot. Bonds17

About 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 59976453) has the molecular formula C46H54N4O9 and a molecular weight of 806.96 g/mol. Its IUPAC name is 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID59976453
Molecular FormulaC46H54N4O9
Molecular Weight806.96 g/mol
Exact Mass806.39
IUPAC Name4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid
SMILESC/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(OC)c(OC)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C46H54N4O9/c1-7-8-9-10-36-28-47-43(50(36)29-31-11-13-33(14-12-31)45(53)54)41(51)32-17-21-48(22-18-32)23-19-46(35-15-16-37(55-2)38(27-35)56-3)20-24-49(30-46)44(52)34-25-39(57-4)42(59-6)40(26-34)58-5/h7-16,25-28,32H,17-24,29-30H2,1-6H3,(H,53,54)/b8-7-,10-9-
InChIKeyVHFGIRRMVSIDIY-QRLRYFCNSA-N
XLogP7.03
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone
CID 20712190
[1-[2-[3-(3,4-difluorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-2-yl]methanone
CID 59976451
[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]-[1-(2-ethoxyethyl)-5-[(1E,3E)-penta-1,3-dienyl]imidazol-2-yl]methanone
CID 20712188
[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-[1-[2-[3-pyridin-3-yl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 15542678
[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone;methanesulfonic acid
CID 18333568
[4-[3-[2-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]ethyl]-3-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] butanoate
CID 70239259
4-[2-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]butanoic acid;hydrochloride
CID 70341593
3-[(4-fluorophenyl)methyl]-3-[2-[4-[5-[(1E,3E)-penta-1,3-dienyl]-1-(pyridin-2-ylmethyl)imidazole-2-carbonyl]piperidin-1-yl]ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 20712215
[1-[2-[3-(4-methoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]methanone
CID 10190413
1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333355
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10169344
[3-(3,4-dimethoxyphenyl)-3-[2-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54463646

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid (CID 59976453) is 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid is C/C=C\C=C/c1cnc(C(=O)C2CCN(CCC3(c4ccc(OC)c(OC)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is VHFGIRRMVSIDIY-QRLRYFCNSA-N. The full InChI is InChI=1S/C46H54N4O9/c1-7-8-9-10-36-28-47-43(50(36)29-31-11-13-33(14-12-31)45(53)54)41(51)32-17-21-48(22-18-32)23-19-46(35-15-16-37(55-2)38(27-35)56-3)20-24-49(30-46)44(52)34-25-39(57-4)42(59-6)40(26-34)58-5/h7-16,25-28,32H,17-24,29-30H2,1-6H3,(H,53,54)/b8-7-,10-9-.
What are the key properties of 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 806.96 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]-5-[(1Z,3Z)-penta-1,3-dienyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59976453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).