6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C23H33IN4O2S — CID 111269308

IUPAC6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-24-23(25-15-19(22-7-6-12-30-22)26-9-4-5-10-26)27-11-8-17-13-20(28-2)21(29-3)14-18(17)16-27;/h6-7,12-14,19H,4-5,8-11,15-16H2,1-3H3,(H,24,25);1H
InChIKeyAGBLSFIIKSPMIY-UHFFFAOYSA-N
MW556.51 g/mol
LogP4.15
Rot. Bonds6

About 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269308) has the molecular formula C23H33IN4O2S and a molecular weight of 556.51 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound Name6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269308
Molecular FormulaC23H33IN4O2S
Molecular Weight556.51 g/mol
Exact Mass556.14
IUPAC Name6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-24-23(25-15-19(22-7-6-12-30-22)26-9-4-5-10-26)27-11-8-17-13-20(28-2)21(29-3)14-18(17)16-27;/h6-7,12-14,19H,4-5,8-11,15-16H2,1-3H3,(H,24,25);1H
InChIKeyAGBLSFIIKSPMIY-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269448
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269625
6,7-dimethoxy-N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269794
ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162567
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
N',3-dimethyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111143745
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443585
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110933601
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012511

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269308) is 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is AGBLSFIIKSPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S.HI/c1-24-23(25-15-19(22-7-6-12-30-22)26-9-4-5-10-26)27-11-8-17-13-20(28-2)21(29-3)14-18(17)16-27;/h6-7,12-14,19H,4-5,8-11,15-16H2,1-3H3,(H,24,25);1H.
What are the key properties of 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 556.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).