4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide

C26H27N5O3 — CID 126000791

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H27N5O3/c1-29(2)25-12-11-24(31(33)34)15-23(25)16-27-28-26(32)21-9-7-19(8-10-21)17-30-14-13-20-5-3-4-6-22(20)18-30/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,32)/b27-16-
InChIKeyGRKOCRZYZPYOJC-YUMHPJSZSA-N
MW457.53 g/mol
LogP3.98
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide (PubChem CID 126000791) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide
PubChem CID126000791
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H27N5O3/c1-29(2)25-12-11-24(31(33)34)15-23(25)16-27-28-26(32)21-9-7-19(8-10-21)17-30-14-13-20-5-3-4-6-22(20)18-30/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,32)/b27-16-
InChIKeyGRKOCRZYZPYOJC-YUMHPJSZSA-N
XLogP3.98
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2-(diethylamino)-5-nitrophenyl]methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 126003279
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 126005472
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 92851027
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3128323
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
CID 3525389
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
4-(morpholin-4-ylmethyl)-N-[(3-nitrophenyl)methylideneamino]benzamide
CID 3665630
N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 126001181

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide (CID 126000791) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide is CN(C)c1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide?
The InChIKey is GRKOCRZYZPYOJC-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-29(2)25-12-11-24(31(33)34)15-23(25)16-27-28-26(32)21-9-7-19(8-10-21)17-30-14-13-20-5-3-4-6-22(20)18-30/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,28,32)/b27-16-.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide has a molecular weight of 457.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126000791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).