[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate

C42H52N4O7 — CID 18333524

IUPAC[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
SMILESCCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(CC)c4OC(C)=O)C3)CC2)nc2ccccc21
InChIInChI=1S/C42H52N4O7/c1-6-32-38(53-29(3)47)33(27-36(50-4)39(32)51-5)41(49)45-24-20-42(28-45,31-13-9-8-10-14-31)19-23-44-21-17-30(18-22-44)37(48)40-43-34-15-11-12-16-35(34)46(40)25-26-52-7-2/h8-16,27,30H,6-7,17-26,28H2,1-5H3
InChIKeyMFCCRJWDONUULJ-UHFFFAOYSA-N
MW724.90 g/mol
LogP6.35
Rot. Bonds15

About [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate

[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate (PubChem CID 18333524) has the molecular formula C42H52N4O7 and a molecular weight of 724.90 g/mol. Its IUPAC name is [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
PubChem CID18333524
Molecular FormulaC42H52N4O7
Molecular Weight724.90 g/mol
Exact Mass724.38
IUPAC Name[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
SMILESCCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(CC)c4OC(C)=O)C3)CC2)nc2ccccc21
InChIInChI=1S/C42H52N4O7/c1-6-32-38(53-29(3)47)33(27-36(50-4)39(32)51-5)41(49)45-24-20-42(28-45,31-13-9-8-10-14-31)19-23-44-21-17-30(18-22-44)37(48)40-43-34-15-11-12-16-35(34)46(40)25-26-52-7-2/h8-16,27,30H,6-7,17-26,28H2,1-5H3
InChIKeyMFCCRJWDONUULJ-UHFFFAOYSA-N
XLogP6.35
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[6-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[2-(furan-2-ylmethoxy)ethyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate
CID 18333325
[4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
CID 18333252
3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
CID 18333239
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
[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
[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(trifluoromethylamino)phenyl]methanone
CID 162547883
3-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxybenzonitrile
CID 54131742
[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 22096338
[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-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 10233911
[3-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-methoxyphenyl] methanesulfonate
CID 22096340
2-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethoxy]acetic acid
CID 131718829

Frequently Asked Questions

What is the IUPAC name of [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?
The IUPAC name of [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate (CID 18333524) is [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate.
What is the SMILES notation for [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?
The canonical SMILES for [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate is CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(CC)c4OC(C)=O)C3)CC2)nc2ccccc21.
What is the InChIKey of [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?
The InChIKey is MFCCRJWDONUULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O7/c1-6-32-38(53-29(3)47)33(27-36(50-4)39(32)51-5)41(49)45-24-20-42(28-45,31-13-9-8-10-14-31)19-23-44-21-17-30(18-22-44)37(48)40-43-34-15-11-12-16-35(34)46(40)25-26-52-7-2/h8-16,27,30H,6-7,17-26,28H2,1-5H3.
What are the key properties of [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate?
[6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate has a molecular weight of 724.90 g/mol, XLogP of 6.35, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2-ethyl-3,4-dimethoxyphenyl] acetate is sourced from PubChem (CID 18333524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).