(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H40ClN5O2 — CID 58777970

IUPAC(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCN1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIInChI=1S/C34H40ClN5O2/c1-2-38-15-14-25-8-5-9-32(29(25)23-38)39-16-18-40(19-17-39)34(42)31(20-24-10-12-28(35)13-11-24)37-33(41)30-21-26-6-3-4-7-27(26)22-36-30/h3-13,30-31,36H,2,14-23H2,1H3,(H,37,41)/t30-,31-/m1/s1
InChIKeyJTJWQYXRVACUGS-FIRIVFDPSA-N
MW586.18 g/mol
LogP3.81
Rot. Bonds7

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58777970) has the molecular formula C34H40ClN5O2 and a molecular weight of 586.18 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-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-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID58777970
Molecular FormulaC34H40ClN5O2
Molecular Weight586.18 g/mol
Exact Mass585.29
IUPAC Name(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCN1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1
InChIInChI=1S/C34H40ClN5O2/c1-2-38-15-14-25-8-5-9-32(29(25)23-38)39-16-18-40(19-17-39)34(42)31(20-24-10-12-28(35)13-11-24)37-33(41)30-21-26-6-3-4-7-27(26)22-36-30/h3-13,30-31,36H,2,14-23H2,1H3,(H,37,41)/t30-,31-/m1/s1
InChIKeyJTJWQYXRVACUGS-FIRIVFDPSA-N
XLogP3.81
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.18
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-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-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-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-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58777970) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-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-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-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-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1.
What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is JTJWQYXRVACUGS-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H40ClN5O2/c1-2-38-15-14-25-8-5-9-32(29(25)23-38)39-16-18-40(19-17-39)34(42)31(20-24-10-12-28(35)13-11-24)37-33(41)30-21-26-6-3-4-7-27(26)22-36-30/h3-13,30-31,36H,2,14-23H2,1H3,(H,37,41)/t30-,31-/m1/s1.
What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 586.18 g/mol, XLogP of 3.81, 7 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-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58777970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).