6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C25H32N4O3 — CID 111269031

IUPAC6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H32N4O3/c1-26-25(29-11-9-20-13-22(31-2)23(32-3)14-21(20)17-29)27-15-18-6-4-7-19(12-18)16-28-10-5-8-24(28)30/h4,6-7,12-14H,5,8-11,15-17H2,1-3H3,(H,26,27)
InChIKeyVQRXGKZYUJZBQZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.96
Rot. Bonds6

About 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269031) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269031
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCc1cccc(CN2CCCC2=O)c1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H32N4O3/c1-26-25(29-11-9-20-13-22(31-2)23(32-3)14-21(20)17-29)27-15-18-6-4-7-19(12-18)16-28-10-5-8-24(28)30/h4,6-7,12-14H,5,8-11,15-17H2,1-3H3,(H,26,27)
InChIKeyVQRXGKZYUJZBQZ-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.96
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

4-(2-methoxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133540
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111216279
4-benzylidene-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 109414747
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732869
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
2-[3-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111269398
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111269150
N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723272
4-(2-hydroxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111185737
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269715
4-(2-chlorophenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111177693

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269031) is 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is VQRXGKZYUJZBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-26-25(29-11-9-20-13-22(31-2)23(32-3)14-21(20)17-29)27-15-18-6-4-7-19(12-18)16-28-10-5-8-24(28)30/h4,6-7,12-14H,5,8-11,15-17H2,1-3H3,(H,26,27).
What are the key properties of 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 436.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).