(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C32H37ClN4O2 — CID 11295737

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H37ClN4O2/c1-22(2)27-9-5-6-10-30(27)36-15-17-37(18-16-36)32(39)29(19-23-11-13-26(33)14-12-23)35-31(38)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,22,28-29,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-/m1/s1
InChIKeyCNFABQCMMPFOSJ-FQLXRVMXSA-N
MW545.13 g/mol
LogP4.55
Rot. Bonds7

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11295737) has the molecular formula C32H37ClN4O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-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-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11295737
Molecular FormulaC32H37ClN4O2
Molecular Weight545.13 g/mol
Exact Mass544.26
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H37ClN4O2/c1-22(2)27-9-5-6-10-30(27)36-15-17-37(18-16-36)32(39)29(19-23-11-13-26(33)14-12-23)35-31(38)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,22,28-29,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-/m1/s1
InChIKeyCNFABQCMMPFOSJ-FQLXRVMXSA-N
XLogP4.55
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.13
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-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-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11295737) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-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-(2-propan-2-ylphenyl)piperazin-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-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)c1ccccc1N1CCN(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-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is CNFABQCMMPFOSJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C32H37ClN4O2/c1-22(2)27-9-5-6-10-30(27)36-15-17-37(18-16-36)32(39)29(19-23-11-13-26(33)14-12-23)35-31(38)28-20-24-7-3-4-8-25(24)21-34-28/h3-14,22,28-29,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 545.13 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11295737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).