methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

C22H29IN4O4 — CID 111269150

IUPACmethyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)OC)cc1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C22H28N4O4.HI/c1-23-21(24-13-15-5-7-18(8-6-15)25-22(27)30-4)26-10-9-16-11-19(28-2)20(29-3)12-17(16)14-26;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,24)(H,25,27);1H
InChIKeyNSSQJRFANCOBCF-UHFFFAOYSA-N
MW540.40 g/mol
LogP3.63
Rot. Bonds5

About methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111269150) has the molecular formula C22H29IN4O4 and a molecular weight of 540.40 g/mol. Its IUPAC name is methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111269150
Molecular FormulaC22H29IN4O4
Molecular Weight540.40 g/mol
Exact Mass540.12
IUPAC Namemethyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
SMILESC/N=C(\NCc1ccc(NC(=O)OC)cc1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C22H28N4O4.HI/c1-23-21(24-13-15-5-7-18(8-6-15)25-22(27)30-4)26-10-9-16-11-19(28-2)20(29-3)12-17(16)14-26;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,24)(H,25,27);1H
InChIKeyNSSQJRFANCOBCF-UHFFFAOYSA-N
XLogP3.63
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
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

4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111268562
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269750
6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269715
2-[3-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111269398
6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269031
methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide (CID 111269150) is methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is C/N=C(\NCc1ccc(NC(=O)OC)cc1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is NSSQJRFANCOBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4.HI/c1-23-21(24-13-15-5-7-18(8-6-15)25-22(27)30-4)26-10-9-16-11-19(28-2)20(29-3)12-17(16)14-26;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,24)(H,25,27);1H.
What are the key properties of methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 540.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111269150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).