ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate

C41H50Cl2N4O8 — CID 70204443

IUPACethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)NC2(c3ccccc3)CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CCO1
InChIInChI=1S/C41H50Cl2N4O8/c1-5-54-38(49)35-26-46(21-22-55-35)39(50)44-41(29-9-7-6-8-10-29)15-18-45(19-16-41)17-13-40(30-11-12-31(42)32(43)25-30)14-20-47(27-40)37(48)28-23-33(51-2)36(53-4)34(24-28)52-3/h6-12,23-25,35H,5,13-22,26-27H2,1-4H3,(H,44,50)/t35?,40-/m0/s1
InChIKeyMUNKLOCRWULRNT-VPGCJYKLSA-N
MW797.78 g/mol
LogP6.16
Rot. Bonds12

About ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate

ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate (PubChem CID 70204443) has the molecular formula C41H50Cl2N4O8 and a molecular weight of 797.78 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
PubChem CID70204443
Molecular FormulaC41H50Cl2N4O8
Molecular Weight797.78 g/mol
Exact Mass796.30
IUPAC Nameethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)NC2(c3ccccc3)CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CCO1
InChIInChI=1S/C41H50Cl2N4O8/c1-5-54-38(49)35-26-46(21-22-55-35)39(50)44-41(29-9-7-6-8-10-29)15-18-45(19-16-41)17-13-40(30-11-12-31(42)32(43)25-30)14-20-47(27-40)37(48)28-23-33(51-2)36(53-4)34(24-28)52-3/h6-12,23-25,35H,5,13-22,26-27H2,1-4H3,(H,44,50)/t35?,40-/m0/s1
InChIKeyMUNKLOCRWULRNT-VPGCJYKLSA-N
XLogP6.16
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate with MolForge

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Related Compounds

3-[4-[[1-[2-[(3S)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]propanoic acid
CID 70204468
ethyl 4-[4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(thiophen-2-ylmethyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]butanoate
CID 54506659
4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylic acid
CID 70205360
1-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 15435654
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
CID 54543454
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 59942052
[(3S)-3-(3,4-dichlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54554231
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
CID 70136048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
The IUPAC name of ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate (CID 70204443) is ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
The canonical SMILES for ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate is CCOC(=O)C1CN(C(=O)NC2(c3ccccc3)CCN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)CCO1.
What is the InChIKey of ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
The InChIKey is MUNKLOCRWULRNT-VPGCJYKLSA-N. The full InChI is InChI=1S/C41H50Cl2N4O8/c1-5-54-38(49)35-26-46(21-22-55-35)39(50)44-41(29-9-7-6-8-10-29)15-18-45(19-16-41)17-13-40(30-11-12-31(42)32(43)25-30)14-20-47(27-40)37(48)28-23-33(51-2)36(53-4)34(24-28)52-3/h6-12,23-25,35H,5,13-22,26-27H2,1-4H3,(H,44,50)/t35?,40-/m0/s1.
What are the key properties of ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate?
ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate has a molecular weight of 797.78 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate is sourced from PubChem (CID 70204443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).