N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride

C20H20ClN5O4 — CID 44816125

IUPACN-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride
SMILESC/N=C(\NC#N)N1CCc2cc3c(cc2C1Cc1ccc([N+](=O)[O-])cc1)OCO3.Cl
InChIInChI=1S/C20H19N5O4.ClH/c1-22-20(23-11-21)24-7-6-14-9-18-19(29-12-28-18)10-16(14)17(24)8-13-2-4-15(5-3-13)25(26)27;/h2-5,9-10,17H,6-8,12H2,1H3,(H,22,23);1H
InChIKeyFEYZWXDKYLQYCR-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.94
Rot. Bonds3

About N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride

N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride (PubChem CID 44816125) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride
PubChem CID44816125
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC NameN-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride
SMILESC/N=C(\NC#N)N1CCc2cc3c(cc2C1Cc1ccc([N+](=O)[O-])cc1)OCO3.Cl
InChIInChI=1S/C20H19N5O4.ClH/c1-22-20(23-11-21)24-7-6-14-9-18-19(29-12-28-18)10-16(14)17(24)8-13-2-4-15(5-3-13)25(26)27;/h2-5,9-10,17H,6-8,12H2,1H3,(H,22,23);1H
InChIKeyFEYZWXDKYLQYCR-UHFFFAOYSA-N
XLogP2.94
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenol
CID 22294346
1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 10788438
benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 1238868
[5-[(4-methoxyphenoxy)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl]-phenylmethanone
CID 71746401
(E)-3-[17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-19-yl]-2-(2-methyl-4-nitroimidazol-1-yl)prop-2-enenitrile
CID 155552002
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259
(1-methyl-2,3-dihydroindol-5-yl)-(4-nitrophenyl)diazene
CID 101076082
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 5436380
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 1043431

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride?
The IUPAC name of N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride (CID 44816125) is N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride.
What is the SMILES notation for N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride?
The canonical SMILES for N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride is C/N=C(\NC#N)N1CCc2cc3c(cc2C1Cc1ccc([N+](=O)[O-])cc1)OCO3.Cl.
What is the InChIKey of N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride?
The InChIKey is FEYZWXDKYLQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4.ClH/c1-22-20(23-11-21)24-7-6-14-9-18-19(29-12-28-18)10-16(14)17(24)8-13-2-4-15(5-3-13)25(26)27;/h2-5,9-10,17H,6-8,12H2,1H3,(H,22,23);1H.
What are the key properties of N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride?
N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride has a molecular weight of 429.86 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-methyl-5-[(4-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboximidamide;hydrochloride is sourced from PubChem (CID 44816125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).