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

C21H35IN4O4 — CID 111269512

IUPACtert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C21H34N4O4.HI/c1-21(2,3)29-20(26)24-10-7-9-23-19(22-4)25-11-8-15-12-17(27-5)18(28-6)13-16(15)14-25;/h12-13H,7-11,14H2,1-6H3,(H,22,23)(H,24,26);1H
InChIKeyKEYFZSKTQVBANJ-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.17
Rot. Bonds6

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

tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111269512) has the molecular formula C21H35IN4O4 and a molecular weight of 534.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111269512
Molecular FormulaC21H35IN4O4
Molecular Weight534.44 g/mol
Exact Mass534.17
IUPAC Nametert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C21H34N4O4.HI/c1-21(2,3)29-20(26)24-10-7-9-23-19(22-4)25-11-8-15-12-17(27-5)18(28-6)13-16(15)14-25;/h12-13H,7-11,14H2,1-6H3,(H,22,23)(H,24,26);1H
InChIKeyKEYFZSKTQVBANJ-UHFFFAOYSA-N
XLogP3.17
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
CID 111268781
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268965
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111269150
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269395
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
1-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111268690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide (CID 111269512) is tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is KEYFZSKTQVBANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4.HI/c1-21(2,3)29-20(26)24-10-7-9-23-19(22-4)25-11-8-15-12-17(27-5)18(28-6)13-16(15)14-25;/h12-13H,7-11,14H2,1-6H3,(H,22,23)(H,24,26);1H.
What are the key properties of tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111269512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).