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

C20H29N3O3S — CID 119139279

IUPACN'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESO=S1(=O)CCC(C/N=C(\NCC2CCCO2)N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H29N3O3S/c24-27(25)11-8-16(15-27)12-21-20(22-13-19-6-3-10-26-19)23-9-7-17-4-1-2-5-18(17)14-23/h1-2,4-5,16,19H,3,6-15H2,(H,21,22)
InChIKeyMPYHZXGQLMFNRY-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.60
Rot. Bonds4

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

N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 119139279) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID119139279
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESO=S1(=O)CCC(C/N=C(\NCC2CCCO2)N2CCc3ccccc3C2)C1
InChIInChI=1S/C20H29N3O3S/c24-27(25)11-8-16(15-27)12-21-20(22-13-19-6-3-10-26-19)23-9-7-17-4-1-2-5-18(17)14-23/h1-2,4-5,16,19H,3,6-15H2,(H,21,22)
InChIKeyMPYHZXGQLMFNRY-UHFFFAOYSA-N
XLogP1.60
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
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
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94021427
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 109146916
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040
N-[2-[(2S)-oxolan-2-yl]ethyl]-1,3-dihydroisoindole-2-carboxamide
CID 95612335
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947218
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 94020781

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 119139279) is N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is O=S1(=O)CCC(C/N=C(\NCC2CCCO2)N2CCc3ccccc3C2)C1.
What is the InChIKey of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is MPYHZXGQLMFNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c24-27(25)11-8-16(15-27)12-21-20(22-13-19-6-3-10-26-19)23-9-7-17-4-1-2-5-18(17)14-23/h1-2,4-5,16,19H,3,6-15H2,(H,21,22).
What are the key properties of N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 391.54 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-3-yl)methyl]-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 119139279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).