N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C33H43ClN4O3 — CID 22949144

IUPACN-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)C(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1
InChIInChI=1S/C33H43ClN4O3/c1-37(2)32(41)33(26-10-4-3-5-11-26)16-18-38(19-17-33)31(40)29(20-23-12-14-27(34)15-13-23)36-30(39)28-21-24-8-6-7-9-25(24)22-35-28/h6-9,12-15,26,28-29,35H,3-5,10-11,16-22H2,1-2H3,(H,36,39)
InChIKeyVWYDKJMIDZGLHZ-UHFFFAOYSA-N
MW579.19 g/mol
LogP4.36
Rot. Bonds7

About N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 22949144) has the molecular formula C33H43ClN4O3 and a molecular weight of 579.19 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID22949144
Molecular FormulaC33H43ClN4O3
Molecular Weight579.19 g/mol
Exact Mass578.30
IUPAC NameN-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(C)C(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1
InChIInChI=1S/C33H43ClN4O3/c1-37(2)32(41)33(26-10-4-3-5-11-26)16-18-38(19-17-33)31(40)29(20-23-12-14-27(34)15-13-23)36-30(39)28-21-24-8-6-7-9-25(24)22-35-28/h6-9,12-15,26,28-29,35H,3-5,10-11,16-22H2,1-2H3,(H,36,39)
InChIKeyVWYDKJMIDZGLHZ-UHFFFAOYSA-N
XLogP4.36
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.19
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875578
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875577
(1R)-1'-[(2R)-3-(4-chlorophenyl)-2-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoyl]-N,N-dimethylspiro[1,2,3a,4,5,6,7,7a-octahydroindene-3,4'-piperidine]-1-carboxamide
CID 59896903
(3R)-N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 137378852
N-[3-(4-chlorophenyl)-1-[4-(1-cyclopentylethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-ethyl-N-methylethanamine
CID 142156931
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875579
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4,5-bis(ethenyl)-1,2,3,6-tetrahydropyridine-2-carboxamide;ethane
CID 142031635
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142941587
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786554
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786575

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 22949144) is N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(C)C(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is VWYDKJMIDZGLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O3/c1-37(2)32(41)33(26-10-4-3-5-11-26)16-18-38(19-17-33)31(40)29(20-23-12-14-27(34)15-13-23)36-30(39)28-21-24-8-6-7-9-25(24)22-35-28/h6-9,12-15,26,28-29,35H,3-5,10-11,16-22H2,1-2H3,(H,36,39).
What are the key properties of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 579.19 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(dimethylcarbamoyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 22949144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).