(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

C30H33N3O2S — CID 92686643

IUPAC(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H33N3O2S/c34-29-25-14-7-6-13-24(25)27(28(26-15-8-20-36-26)33(29)23-11-4-5-12-23)30(35)32-18-16-31(17-19-32)21-22-9-2-1-3-10-22/h1-3,6-10,13-15,20,23,27-28H,4-5,11-12,16-19,21H2/t27-,28-/m0/s1
InChIKeyJVOSCCVTDWBAFM-NSOVKSMOSA-N
MW499.68 g/mol
LogP5.32
Rot. Bonds5

About (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one

(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 92686643) has the molecular formula C30H33N3O2S and a molecular weight of 499.68 g/mol. Its IUPAC name is (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID92686643
Molecular FormulaC30H33N3O2S
Molecular Weight499.68 g/mol
Exact Mass499.23
IUPAC Name(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
SMILESO=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H33N3O2S/c34-29-25-14-7-6-13-24(25)27(28(26-15-8-20-36-26)33(29)23-11-4-5-12-23)30(35)32-18-16-31(17-19-32)21-22-9-2-1-3-10-22/h1-3,6-10,13-15,20,23,27-28H,4-5,11-12,16-19,21H2/t27-,28-/m0/s1
InChIKeyJVOSCCVTDWBAFM-NSOVKSMOSA-N
XLogP5.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate
CID 22549411
2-cyclopentyl-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873242
(3S,4S)-2-cyclopentyl-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98271192
(3R,4R)-2-cyclopentyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686672
(3R,4S)-2-cyclopentyl-1-oxo-N-[(2R)-4-phenylbutan-2-yl]-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 100891946
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92655797
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(3S,4S)-2-cyclopentyl-N-[2-(diethylamino)ethyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92686633
(3R,4R)-2-cyclopentyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419474
(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92704586
2-cyclopentyl-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46273501

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one (CID 92686643) is (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is JVOSCCVTDWBAFM-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H33N3O2S/c34-29-25-14-7-6-13-24(25)27(28(26-15-8-20-36-26)33(29)23-11-4-5-12-23)30(35)32-18-16-31(17-19-32)21-22-9-2-1-3-10-22/h1-3,6-10,13-15,20,23,27-28H,4-5,11-12,16-19,21H2/t27-,28-/m0/s1.
What are the key properties of (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one?
(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 499.68 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 92686643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).