(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C39H42ClN5O3 — CID 10283225

IUPAC(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(CCc1ccccc1)C(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C39H42ClN5O3/c1-43(20-19-28-9-3-2-4-10-28)38(47)33-13-7-8-14-36(33)44-21-23-45(24-22-44)39(48)35(25-29-15-17-32(40)18-16-29)42-37(46)34-26-30-11-5-6-12-31(30)27-41-34/h2-18,34-35,41H,19-27H2,1H3,(H,42,46)/t34-,35+/m0/s1
InChIKeyBFIJREGOPQFQCB-OIDHKYIRSA-N
MW664.25 g/mol
LogP4.75
Rot. Bonds10

About (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 10283225) has the molecular formula C39H42ClN5O3 and a molecular weight of 664.25 g/mol. Its IUPAC name is (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID10283225
Molecular FormulaC39H42ClN5O3
Molecular Weight664.25 g/mol
Exact Mass663.30
IUPAC Name(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCN(CCc1ccccc1)C(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C39H42ClN5O3/c1-43(20-19-28-9-3-2-4-10-28)38(47)33-13-7-8-14-36(33)44-21-23-45(24-22-44)39(48)35(25-29-15-17-32(40)18-16-29)42-37(46)34-26-30-11-5-6-12-31(30)27-41-34/h2-18,34-35,41H,19-27H2,1H3,(H,42,46)/t34-,35+/m0/s1
InChIKeyBFIJREGOPQFQCB-OIDHKYIRSA-N
XLogP4.75
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.25
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3S)-N-[(2R)-4-(4-chlorophenyl)-1-oxo-1-[4-[2-[2-(3-phenoxyphenyl)ethylcarbamoyl]phenyl]piperazin-1-yl]butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 69189344
(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
(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69075433
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
N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 91385052
(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
N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride
CID 139997509
ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium
CID 160591132
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
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-phenylethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786414
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 10283225) is (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CN(CCc1ccccc1)C(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is BFIJREGOPQFQCB-OIDHKYIRSA-N. The full InChI is InChI=1S/C39H42ClN5O3/c1-43(20-19-28-9-3-2-4-10-28)38(47)33-13-7-8-14-36(33)44-21-23-45(24-22-44)39(48)35(25-29-15-17-32(40)18-16-29)42-37(46)34-26-30-11-5-6-12-31(30)27-41-34/h2-18,34-35,41H,19-27H2,1H3,(H,42,46)/t34-,35+/m0/s1.
What are the key properties of (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 664.25 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[methyl(2-phenylethyl)carbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 10283225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).