ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate

C40H51N9O5 — CID 70213209

IUPACethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3cc(-c4nn[nH]n4)ccc3OC)c3ccccc3)CC2)CC1
InChIInChI=1S/C40H51N9O5/c1-4-54-36(50)29-48-23-25-49(26-24-48)39(52)41-40(33-13-9-6-10-14-33)18-21-47(22-19-40)20-17-32(30-11-7-5-8-12-30)28-46(2)38(51)34-27-31(15-16-35(34)53-3)37-42-44-45-43-37/h5-16,27,32H,4,17-26,28-29H2,1-3H3,(H,41,52)(H,42,43,44,45)
InChIKeyZPNRPIPYVUMQJT-UHFFFAOYSA-N
MW737.91 g/mol
LogP4.00
Rot. Bonds14

About ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate

ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate (PubChem CID 70213209) has the molecular formula C40H51N9O5 and a molecular weight of 737.91 g/mol. Its IUPAC name is ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
PubChem CID70213209
Molecular FormulaC40H51N9O5
Molecular Weight737.91 g/mol
Exact Mass737.40
IUPAC Nameethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3cc(-c4nn[nH]n4)ccc3OC)c3ccccc3)CC2)CC1
InChIInChI=1S/C40H51N9O5/c1-4-54-36(50)29-48-23-25-49(26-24-48)39(52)41-40(33-13-9-6-10-14-33)18-21-47(22-19-40)20-17-32(30-11-7-5-8-12-30)28-46(2)38(51)34-27-31(15-16-35(34)53-3)37-42-44-45-43-37/h5-16,27,32H,4,17-26,28-29H2,1-3H3,(H,41,52)(H,42,43,44,45)
InChIKeyZPNRPIPYVUMQJT-UHFFFAOYSA-N
XLogP4.00
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.91
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

ethyl 4-[[1-[4-[benzoyl(methyl)amino]-3-(3,4-dimethoxyphenyl)butyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
CID 54543454
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-(2,2-dihydroxyethyl)piperazine-1-carbonyl]-4-phenylpiperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
CID 59973384
N-[2-(4-chlorophenyl)-4-[4-(4-ethylpiperazine-1-carbonyl)-4-phenylpiperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 20703645
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
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
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
N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54555178
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-(2-hydroxyethyl)benzamide
CID 15296471
4-(3,4-dimethoxybenzoyl)-N-(3,3-diphenylpropyl)piperazine-1-carboxamide
CID 31990895
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54532828
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
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate (CID 70213209) is ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)NC2(c3ccccc3)CCN(CCC(CN(C)C(=O)c3cc(-c4nn[nH]n4)ccc3OC)c3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
The InChIKey is ZPNRPIPYVUMQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N9O5/c1-4-54-36(50)29-48-23-25-49(26-24-48)39(52)41-40(33-13-9-6-10-14-33)18-21-47(22-19-40)20-17-32(30-11-7-5-8-12-30)28-46(2)38(51)34-27-31(15-16-35(34)53-3)37-42-44-45-43-37/h5-16,27,32H,4,17-26,28-29H2,1-3H3,(H,41,52)(H,42,43,44,45).
What are the key properties of ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate has a molecular weight of 737.91 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[1-[4-[[2-methoxy-5-(2H-tetrazol-5-yl)benzoyl]-methylamino]-3-phenylbutyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 70213209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).