N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C23H29N3O4 — CID 111269715

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1ccc2c(c1)OCCCO2)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H29N3O4/c1-24-23(25-14-16-5-6-19-22(11-16)30-10-4-9-29-19)26-8-7-17-12-20(27-2)21(28-3)13-18(17)15-26/h5-6,11-13H,4,7-10,14-15H2,1-3H3,(H,24,25)
InChIKeyKNTYKLACNBRKKT-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.00
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269715) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269715
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1ccc2c(c1)OCCCO2)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C23H29N3O4/c1-24-23(25-14-16-5-6-19-22(11-16)30-10-4-9-29-19)26-8-7-17-12-20(27-2)21(28-3)13-18(17)15-26/h5-6,11-13H,4,7-10,14-15H2,1-3H3,(H,24,25)
InChIKeyKNTYKLACNBRKKT-UHFFFAOYSA-N
XLogP3.00
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.00
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'}

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
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-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269992
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
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'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732241
6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269031
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'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269673

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269715) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCc1ccc2c(c1)OCCCO2)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is KNTYKLACNBRKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-24-23(25-14-16-5-6-19-22(11-16)30-10-4-9-29-19)26-8-7-17-12-20(27-2)21(28-3)13-18(17)15-26/h5-6,11-13H,4,7-10,14-15H2,1-3H3,(H,24,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 411.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).