(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

C34H40ClN3O4S — CID 59875579

IUPAC(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
SMILESCC(C)S(=O)(=O)CC1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C34H40ClN3O4S/c1-24(2)43(41,42)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30/h3-15,24,30-31,36H,16-23H2,1-2H3,(H,37,39)/t30-,31-/m1/s1
InChIKeyMFEIKHDNHGPIBV-FIRIVFDPSA-N
MW622.23 g/mol
LogP4.47
Rot. Bonds9

About (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

(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 (PubChem CID 59875579) has the molecular formula C34H40ClN3O4S and a molecular weight of 622.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59875579
Molecular FormulaC34H40ClN3O4S
Molecular Weight622.23 g/mol
Exact Mass621.24
IUPAC Name(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
SMILESCC(C)S(=O)(=O)CC1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C34H40ClN3O4S/c1-24(2)43(41,42)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30/h3-15,24,30-31,36H,16-23H2,1-2H3,(H,37,39)/t30-,31-/m1/s1
InChIKeyMFEIKHDNHGPIBV-FIRIVFDPSA-N
XLogP4.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.23
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(Z)-but-2-ene;(3S)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-phenyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 142031657
(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-[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-[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-cyclohexyl-4-(propan-2-ylsulfinylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59875577
N-[1-(1-acetamidospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 22083317
N-[3-(4-chlorophenyl)-1-[3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 76732502
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
ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium
CID 160591132
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)S(=O)(=O)CC1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (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?
The InChIKey is MFEIKHDNHGPIBV-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H40ClN3O4S/c1-24(2)43(41,42)23-34(28-10-4-3-5-11-28)16-18-38(19-17-34)33(40)31(20-25-12-14-29(35)15-13-25)37-32(39)30-21-26-8-6-7-9-27(26)22-36-30/h3-15,24,30-31,36H,16-23H2,1-2H3,(H,37,39)/t30-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.23 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59875579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).