N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C20H29N3O2S — CID 119139281

IUPACN-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESO=S1(=O)CCC(C/N=C(/NC2CCCC2)N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H29N3O2S/c24-26(25)12-10-16(15-26)13-21-20(22-19-7-3-4-8-19)23-11-9-17-5-1-2-6-18(17)14-23/h1-2,5-6,16,19H,3-4,7-15H2,(H,21,22)
InChIKeyXSDJNMQPDBDCJP-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.37
Rot. Bonds3

About N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 119139281) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID119139281
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESO=S1(=O)CCC(C/N=C(/NC2CCCC2)N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H29N3O2S/c24-26(25)12-10-16(15-26)13-21-20(22-19-7-3-4-8-19)23-11-9-17-5-1-2-6-18(17)14-23/h1-2,5-6,16,19H,3-4,7-15H2,(H,21,22)
InChIKeyXSDJNMQPDBDCJP-UHFFFAOYSA-N
XLogP2.37
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139279
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139285
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119115525
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115524
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94021427
N,N'-dicyclohexyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 11702851
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110946784
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 94020781
N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3-[(4-fluorophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143653
1-benzyl-3-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methylguanidine
CID 119139295
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-phenyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 119139932

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 119139281) is N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is O=S1(=O)CCC(C/N=C(/NC2CCCC2)N2CCc3ccccc3C2)C1.
What is the InChIKey of N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is XSDJNMQPDBDCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c24-26(25)12-10-16(15-26)13-21-20(22-19-7-3-4-8-19)23-11-9-17-5-1-2-6-18(17)14-23/h1-2,5-6,16,19H,3-4,7-15H2,(H,21,22).
What are the key properties of N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 375.54 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 119139281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).