methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate

C46H52N4O9 — CID 10169609

IUPACmethyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccc(OC)c(OC)c5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C46H52N4O9/c1-54-37-16-15-34(27-38(37)55-2)46(20-24-49(29-46)44(52)33-25-39(56-3)42(58-5)40(26-33)57-4)19-23-48-21-17-31(18-22-48)41(51)43-47-35-9-7-8-10-36(35)50(43)28-30-11-13-32(14-12-30)45(53)59-6/h7-16,25-27,31H,17-24,28-29H2,1-6H3
InChIKeyRBJZEZVXAVEQFQ-UHFFFAOYSA-N
MW804.94 g/mol
LogP6.68
Rot. Bonds15

About methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate

methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate (PubChem CID 10169609) has the molecular formula C46H52N4O9 and a molecular weight of 804.94 g/mol. Its IUPAC name is methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate
PubChem CID10169609
Molecular FormulaC46H52N4O9
Molecular Weight804.94 g/mol
Exact Mass804.37
IUPAC Namemethyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccc(OC)c(OC)c5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIInChI=1S/C46H52N4O9/c1-54-37-16-15-34(27-38(37)55-2)46(20-24-49(29-46)44(52)33-25-39(56-3)42(58-5)40(26-33)57-4)19-23-48-21-17-31(18-22-48)41(51)43-47-35-9-7-8-10-36(35)50(43)28-30-11-13-32(14-12-30)45(53)59-6/h7-16,25-27,31H,17-24,28-29H2,1-6H3
InChIKeyRBJZEZVXAVEQFQ-UHFFFAOYSA-N
XLogP6.68
TPSA130.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.94
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate (CID 10169609) is methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccc(OC)c(OC)c5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate?
The InChIKey is RBJZEZVXAVEQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O9/c1-54-37-16-15-34(27-38(37)55-2)46(20-24-49(29-46)44(52)33-25-39(56-3)42(58-5)40(26-33)57-4)19-23-48-21-17-31(18-22-48)41(51)43-47-35-9-7-8-10-36(35)50(43)28-30-11-13-32(14-12-30)45(53)59-6/h7-16,25-27,31H,17-24,28-29H2,1-6H3.
What are the key properties of methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate has a molecular weight of 804.94 g/mol, XLogP of 6.68, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[2-[3-(3,4-dimethoxyphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10169609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).