(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

C45H46ClN5O4 — CID 69189344

IUPAC(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
SMILESO=C(NCCc1cccc(Oc2ccccc2)c1)c1ccccc1N1CCN(C(=O)[C@@H](CCc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C45H46ClN5O4/c46-36-20-17-32(18-21-36)19-22-40(49-44(53)41-30-34-10-4-5-11-35(34)31-48-41)45(54)51-27-25-50(26-28-51)42-16-7-6-15-39(42)43(52)47-24-23-33-9-8-14-38(29-33)55-37-12-2-1-3-13-37/h1-18,20-21,29,40-41,48H,19,22-28,30-31H2,(H,47,52)(H,49,53)/t40-,41+/m1/s1
InChIKeyVPQCYQASOPMLBU-ZFESHMOZSA-N
MW756.35 g/mol
LogP6.59
Rot. Bonds13

About (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

(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 (PubChem CID 69189344) has the molecular formula C45H46ClN5O4 and a molecular weight of 756.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69189344
Molecular FormulaC45H46ClN5O4
Molecular Weight756.35 g/mol
Exact Mass755.32
IUPAC Name(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
SMILESO=C(NCCc1cccc(Oc2ccccc2)c1)c1ccccc1N1CCN(C(=O)[C@@H](CCc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C45H46ClN5O4/c46-36-20-17-32(18-21-36)19-22-40(49-44(53)41-30-34-10-4-5-11-35(34)31-48-41)45(54)51-27-25-50(26-28-51)42-16-7-6-15-39(42)43(52)47-24-23-33-9-8-14-38(29-33)55-37-12-2-1-3-13-37/h1-18,20-21,29,40-41,48H,19,22-28,30-31H2,(H,47,52)(H,49,53)/t40-,41+/m1/s1
InChIKeyVPQCYQASOPMLBU-ZFESHMOZSA-N
XLogP6.59
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.35
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-[2-(2-aminoethylcarbamoyl)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173136050
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(prop-2-enylcarbamoyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 173142774
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-[(3R)-3-(naphthalen-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 59295761
(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-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-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-[4-[2-(diethylamino)-1-phenylethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786414
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1cccc(Oc2ccccc2)c1)c1ccccc1N1CCN(C(=O)[C@@H](CCc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1.
What is the InChIKey of (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?
The InChIKey is VPQCYQASOPMLBU-ZFESHMOZSA-N. The full InChI is InChI=1S/C45H46ClN5O4/c46-36-20-17-32(18-21-36)19-22-40(49-44(53)41-30-34-10-4-5-11-35(34)31-48-41)45(54)51-27-25-50(26-28-51)42-16-7-6-15-39(42)43(52)47-24-23-33-9-8-14-38(29-33)55-37-12-2-1-3-13-37/h1-18,20-21,29,40-41,48H,19,22-28,30-31H2,(H,47,52)(H,49,53)/t40-,41+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 756.35 g/mol, XLogP of 6.59, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69189344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).