N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

C28H25ClN4O2 — CID 3538909

IUPACN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCOc1ccc2cc(C=NNC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)c(Cl)nc2c1
InChIInChI=1S/C28H25ClN4O2/c1-35-25-11-10-22-14-24(27(29)31-26(22)15-25)16-30-32-28(34)21-8-6-19(7-9-21)17-33-13-12-20-4-2-3-5-23(20)18-33/h2-11,14-16H,12-13,17-18H2,1H3,(H,32,34)
InChIKeyABCKNLRVEOLVRE-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.22
Rot. Bonds6

About N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide

N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 3538909) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
PubChem CID3538909
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC NameN-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
SMILESCOc1ccc2cc(C=NNC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)c(Cl)nc2c1
InChIInChI=1S/C28H25ClN4O2/c1-35-25-11-10-22-14-24(27(29)31-26(22)15-25)16-30-32-28(34)21-8-6-19(7-9-21)17-33-13-12-20-4-2-3-5-23(20)18-33/h2-11,14-16H,12-13,17-18H2,1H3,(H,32,34)
InChIKeyABCKNLRVEOLVRE-UHFFFAOYSA-N
XLogP5.22
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 98103014
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 94838497
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-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1117095
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 1249388
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 1274174
N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,5-dimethoxyphenyl)benzamide
CID 1360838
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 92851027

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 3538909) is N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The canonical SMILES for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is COc1ccc2cc(C=NNC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
The InChIKey is ABCKNLRVEOLVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-35-25-11-10-22-14-24(27(29)31-26(22)15-25)16-30-32-28(34)21-8-6-19(7-9-21)17-33-13-12-20-4-2-3-5-23(20)18-33/h2-11,14-16H,12-13,17-18H2,1H3,(H,32,34).
What are the key properties of N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 484.99 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 3538909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).