(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

C32H44ClN5O3 — CID 58786554

IUPAC(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
SMILESCCN(CC)C(=O)C(C(C)C)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H44ClN5O3/c1-5-36(6-2)32(41)29(22(3)4)37-15-17-38(18-16-37)31(40)28(19-23-11-13-26(33)14-12-23)35-30(39)27-20-24-9-7-8-10-25(24)21-34-27/h7-14,22,27-29,34H,5-6,15-21H2,1-4H3,(H,35,39)/t27-,28-,29?/m1/s1
InChIKeyFOAQHVRAPPWOQJ-KSSJMHQNSA-N
MW582.19 g/mol
LogP3.12
Rot. Bonds10

About (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

(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 (PubChem CID 58786554) has the molecular formula C32H44ClN5O3 and a molecular weight of 582.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58786554
Molecular FormulaC32H44ClN5O3
Molecular Weight582.19 g/mol
Exact Mass581.31
IUPAC Name(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
SMILESCCN(CC)C(=O)C(C(C)C)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H44ClN5O3/c1-5-36(6-2)32(41)29(22(3)4)37-15-17-38(18-16-37)31(40)28(19-23-11-13-26(33)14-12-23)35-30(39)27-20-24-9-7-8-10-25(24)21-34-27/h7-14,22,27-29,34H,5-6,15-21H2,1-4H3,(H,35,39)/t27-,28-,29?/m1/s1
InChIKeyFOAQHVRAPPWOQJ-KSSJMHQNSA-N
XLogP3.12
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.19
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R)-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-tetrahydronaphthalene-2-carboxamide
CID 142156628
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-[4-[2-(diethylamino)-1-phenylethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786414
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-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-(2-fluorophenyl)ethyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786725
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786516
(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
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
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(diethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 58786387
ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium
CID 160591132
(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-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C(C(C)C)N1CCN(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-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is FOAQHVRAPPWOQJ-KSSJMHQNSA-N. The full InChI is InChI=1S/C32H44ClN5O3/c1-5-36(6-2)32(41)29(22(3)4)37-15-17-38(18-16-37)31(40)28(19-23-11-13-26(33)14-12-23)35-30(39)27-20-24-9-7-8-10-25(24)21-34-27/h7-14,22,27-29,34H,5-6,15-21H2,1-4H3,(H,35,39)/t27-,28-,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.19 g/mol, XLogP of 3.12, 10 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-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58786554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).