N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide

C31H43ClN6O2 — CID 90791358

IUPACN-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
SMILESCN1CCc2ccccc2C1CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(N(C)C2CCNCC2)CC1
InChIInChI=1S/C31H43ClN6O2/c1-35-16-13-24-5-3-4-6-27(24)29(35)22-30(39)34-28(21-23-7-9-25(32)10-8-23)31(40)37-17-19-38(20-18-37)36(2)26-11-14-33-15-12-26/h3-10,26,28-29,33H,11-22H2,1-2H3,(H,34,39)
InChIKeyWPXOYAXAPPVXNB-UHFFFAOYSA-N
MW567.18 g/mol
LogP2.73
Rot. Bonds8

About N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide

N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide (PubChem CID 90791358) has the molecular formula C31H43ClN6O2 and a molecular weight of 567.18 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
PubChem CID90791358
Molecular FormulaC31H43ClN6O2
Molecular Weight567.18 g/mol
Exact Mass566.31
IUPAC NameN-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
SMILESCN1CCc2ccccc2C1CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(N(C)C2CCNCC2)CC1
InChIInChI=1S/C31H43ClN6O2/c1-35-16-13-24-5-3-4-6-27(24)29(35)22-30(39)34-28(21-23-7-9-25(32)10-8-23)31(40)37-17-19-38(20-18-37)36(2)26-11-14-33-15-12-26/h3-10,26,28-29,33H,11-22H2,1-2H3,(H,34,39)
InChIKeyWPXOYAXAPPVXNB-UHFFFAOYSA-N
XLogP2.73
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.18
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-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
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
(2R)-3-(4-chlorophenyl)-2-[[2-(2-methyl-1,3-dihydroisoindol-1-yl)acetyl]amino]propanoic acid
CID 58777852
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-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 142031665
tert-butyl (1R)-1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-(diethylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58786343
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-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
CID 22949106
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
tert-butyl 1-[2-[[(2R)-3-(4-chlorophenyl)-1-[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate
CID 71134908
N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
CID 24886260

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide (CID 90791358) is N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide is CN1CCc2ccccc2C1CC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(N(C)C2CCNCC2)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide?
The InChIKey is WPXOYAXAPPVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN6O2/c1-35-16-13-24-5-3-4-6-27(24)29(35)22-30(39)34-28(21-23-7-9-25(32)10-8-23)31(40)37-17-19-38(20-18-37)36(2)26-11-14-33-15-12-26/h3-10,26,28-29,33H,11-22H2,1-2H3,(H,34,39).
What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide?
N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide has a molecular weight of 567.18 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-[4-[methyl(piperidin-4-yl)amino]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide is sourced from PubChem (CID 90791358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).