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

C32H37ClN4O3 — CID 11353522

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H37ClN4O3/c1-22(2)40-30-10-6-5-9-29(30)36-15-17-37(18-16-36)32(39)28(19-23-11-13-26(33)14-12-23)35-31(38)27-20-24-7-3-4-8-25(24)21-34-27/h3-14,22,27-28,34H,15-21H2,1-2H3,(H,35,38)/t27-,28-/m1/s1
InChIKeyLEVZVXAGXROUGG-VSGBNLITSA-N
MW561.13 g/mol
LogP4.22
Rot. Bonds8

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)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-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 11353522) has the molecular formula C32H37ClN4O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)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-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID11353522
Molecular FormulaC32H37ClN4O3
Molecular Weight561.13 g/mol
Exact Mass560.26
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIInChI=1S/C32H37ClN4O3/c1-22(2)40-30-10-6-5-9-29(30)36-15-17-37(18-16-36)32(39)28(19-23-11-13-26(33)14-12-23)35-31(38)27-20-24-7-3-4-8-25(24)21-34-27/h3-14,22,27-28,34H,15-21H2,1-2H3,(H,35,38)/t27-,28-/m1/s1
InChIKeyLEVZVXAGXROUGG-VSGBNLITSA-N
XLogP4.22
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.13
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)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-yloxyphenyl)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-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 11353522) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)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-yloxyphenyl)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-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)Oc1ccccc1N1CCN(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-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is LEVZVXAGXROUGG-VSGBNLITSA-N. The full InChI is InChI=1S/C32H37ClN4O3/c1-22(2)40-30-10-6-5-9-29(30)36-15-17-37(18-16-36)32(39)28(19-23-11-13-26(33)14-12-23)35-31(38)27-20-24-7-3-4-8-25(24)21-34-27/h3-14,22,27-28,34H,15-21H2,1-2H3,(H,35,38)/t27-,28-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(2-propan-2-yloxyphenyl)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-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 561.13 g/mol, XLogP of 4.22, 8 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-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 11353522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).