ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C36H51ClN6O4 — CID 75153579

IUPACethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC3NCCc4ccccc43)CC2)CC1
InChIInChI=1S/C36H51ClN6O4/c1-4-47-36(46)41-17-14-30(15-18-41)43(25-26(2)3)42-21-19-40(20-22-42)35(45)33(23-27-9-11-29(37)12-10-27)39-34(44)24-32-31-8-6-5-7-28(31)13-16-38-32/h5-12,26,30,32-33,38H,4,13-25H2,1-3H3,(H,39,44)
InChIKeyGQLHNXMDJFLJTM-UHFFFAOYSA-N
MW667.30 g/mol
LogP4.28
Rot. Bonds11

About ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate

ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 75153579) has the molecular formula C36H51ClN6O4 and a molecular weight of 667.30 g/mol. Its IUPAC name is ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID75153579
Molecular FormulaC36H51ClN6O4
Molecular Weight667.30 g/mol
Exact Mass666.37
IUPAC Nameethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC3NCCc4ccccc43)CC2)CC1
InChIInChI=1S/C36H51ClN6O4/c1-4-47-36(46)41-17-14-30(15-18-41)43(25-26(2)3)42-21-19-40(20-22-42)35(45)33(23-27-9-11-29(37)12-10-27)39-34(44)24-32-31-8-6-5-7-28(31)13-16-38-32/h5-12,26,30,32-33,38H,4,13-25H2,1-3H3,(H,39,44)
InChIKeyGQLHNXMDJFLJTM-UHFFFAOYSA-N
XLogP4.28
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 70878680
N-[(2R)-1-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68558782
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 46221512
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562235
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68564894
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 58786477
N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide
CID 68637069
N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-piperidin-2-ylacetamide
CID 75153510
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
CID 68562823
3-amino-N-[3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-3-phenylpropanamide
CID 75153425
N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 142031665
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-difluorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 68562042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 75153579) is ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CC(C)C)N2CCN(C(=O)C(Cc3ccc(Cl)cc3)NC(=O)CC3NCCc4ccccc43)CC2)CC1.
What is the InChIKey of ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is GQLHNXMDJFLJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51ClN6O4/c1-4-47-36(46)41-17-14-30(15-18-41)43(25-26(2)3)42-21-19-40(20-22-42)35(45)33(23-27-9-11-29(37)12-10-27)39-34(44)24-32-31-8-6-5-7-28(31)13-16-38-32/h5-12,26,30,32-33,38H,4,13-25H2,1-3H3,(H,39,44).
What are the key properties of ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate?
ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 667.30 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]piperazin-1-yl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 75153579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).