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

C41H51Cl2N5O7 — CID 70204468

IUPAC3-[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
SMILESCOc1cc(C(=O)N2CC[C@@](CCN3CCC(NC(=O)N4CCN(CCC(=O)O)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C41H51Cl2N5O7/c1-53-34-25-29(26-35(54-2)37(34)55-3)38(51)48-20-13-40(28-48,31-9-10-32(42)33(43)27-31)12-17-46-18-14-41(15-19-46,30-7-5-4-6-8-30)44-39(52)47-23-21-45(22-24-47)16-11-36(49)50/h4-10,25-27H,11-24,28H2,1-3H3,(H,44,52)(H,49,50)/t40-/m1/s1
InChIKeyUVQDRYUCQAORRJ-RRHRGVEJSA-N
MW796.79 g/mol
LogP5.99
Rot. Bonds13

About 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

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 (PubChem CID 70204468) has the molecular formula C41H51Cl2N5O7 and a molecular weight of 796.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID70204468
Molecular FormulaC41H51Cl2N5O7
Molecular Weight796.79 g/mol
Exact Mass795.32
IUPAC Name3-[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
SMILESCOc1cc(C(=O)N2CC[C@@](CCN3CCC(NC(=O)N4CCN(CCC(=O)O)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIInChI=1S/C41H51Cl2N5O7/c1-53-34-25-29(26-35(54-2)37(34)55-3)38(51)48-20-13-40(28-48,31-9-10-32(42)33(43)27-31)12-17-46-18-14-41(15-19-46,30-7-5-4-6-8-30)44-39(52)47-23-21-45(22-24-47)16-11-36(49)50/h4-10,25-27H,11-24,28H2,1-3H3,(H,44,52)(H,49,50)/t40-/m1/s1
InChIKeyUVQDRYUCQAORRJ-RRHRGVEJSA-N
XLogP5.99
TPSA124.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
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
2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[3-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetic acid
CID 54450999
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-(4-methylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]ethyl]pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 45264696
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
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-[(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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N2CC[C@@](CCN3CCC(NC(=O)N4CCN(CCC(=O)O)CC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is UVQDRYUCQAORRJ-RRHRGVEJSA-N. The full InChI is InChI=1S/C41H51Cl2N5O7/c1-53-34-25-29(26-35(54-2)37(34)55-3)38(51)48-20-13-40(28-48,31-9-10-32(42)33(43)27-31)12-17-46-18-14-41(15-19-46,30-7-5-4-6-8-30)44-39(52)47-23-21-45(22-24-47)16-11-36(49)50/h4-10,25-27H,11-24,28H2,1-3H3,(H,44,52)(H,49,50)/t40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 796.79 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70204468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).