ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate

C40H48Cl2N10O5 — CID 54012319

IUPACethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)NC2(c3cccnc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)CC1
InChIInChI=1S/C40H48Cl2N10O5/c1-3-57-36(53)26-49-19-21-50(22-20-49)38(55)45-40(30-5-4-14-43-25-30)12-16-48(17-13-40)15-10-39(29-6-8-33(41)34(42)23-29)11-18-51(27-39)37(54)32-24-31(7-9-35(32)56-2)52-28-44-46-47-52/h4-9,14,23-25,28H,3,10-13,15-22,26-27H2,1-2H3,(H,45,55)
InChIKeyKTFFXHADSZPERK-UHFFFAOYSA-N
MW819.79 g/mol
LogP4.43
Rot. Bonds12

About ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate

ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate (PubChem CID 54012319) has the molecular formula C40H48Cl2N10O5 and a molecular weight of 819.79 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
PubChem CID54012319
Molecular FormulaC40H48Cl2N10O5
Molecular Weight819.79 g/mol
Exact Mass818.32
IUPAC Nameethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)NC2(c3cccnc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)CC1
InChIInChI=1S/C40H48Cl2N10O5/c1-3-57-36(53)26-49-19-21-50(22-20-49)38(55)45-40(30-5-4-14-43-25-30)12-16-48(17-13-40)15-10-39(29-6-8-33(41)34(42)23-29)11-18-51(27-39)37(54)32-24-31(7-9-35(32)56-2)52-28-44-46-47-52/h4-9,14,23-25,28H,3,10-13,15-22,26-27H2,1-2H3,(H,45,55)
InChIKeyKTFFXHADSZPERK-UHFFFAOYSA-N
XLogP4.43
TPSA151.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.79
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate
CID 139912457
[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
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
[(3R)-3-(3,4-dichlorophenyl)-3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 54077960
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-[2-methoxy-5-(4H-triazol-4-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70204516
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
2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 15392024
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
N-[2-(3,4-dichlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-pyridin-3-ylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
CID 20703639
[(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
[3-[2-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18464432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate (CID 54012319) is ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)NC2(c3cccnc3)CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(-n5cnnn5)ccc4OC)C3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
The InChIKey is KTFFXHADSZPERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Cl2N10O5/c1-3-57-36(53)26-49-19-21-50(22-20-49)38(55)45-40(30-5-4-14-43-25-30)12-16-48(17-13-40)15-10-39(29-6-8-33(41)34(42)23-29)11-18-51(27-39)37(54)32-24-31(7-9-35(32)56-2)52-28-44-46-47-52/h4-9,14,23-25,28H,3,10-13,15-22,26-27H2,1-2H3,(H,45,55).
What are the key properties of ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate has a molecular weight of 819.79 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 54012319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).