N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide

C36H32N6O2 — CID 15133388

IUPACN,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide
SMILESCc1cc(NCc2ccccc2)c2cc(NC(=O)C(=O)Nc3ccc4nc(C)cc(NCc5ccccc5)c4c3)ccc2n1
InChIInChI=1S/C36H32N6O2/c1-23-17-33(37-21-25-9-5-3-6-10-25)29-19-27(13-15-31(29)39-23)41-35(43)36(44)42-28-14-16-32-30(20-28)34(18-24(2)40-32)38-22-26-11-7-4-8-12-26/h3-20H,21-22H2,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)
InChIKeyLFYDSEFIVPLPLB-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.20
Rot. Bonds8

About N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide

N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide (PubChem CID 15133388) has the molecular formula C36H32N6O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide.

Molecular Properties

Compound NameN,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide
PubChem CID15133388
Molecular FormulaC36H32N6O2
Molecular Weight580.69 g/mol
Exact Mass580.26
IUPAC NameN,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide
SMILESCc1cc(NCc2ccccc2)c2cc(NC(=O)C(=O)Nc3ccc4nc(C)cc(NCc5ccccc5)c4c3)ccc2n1
InChIInChI=1S/C36H32N6O2/c1-23-17-33(37-21-25-9-5-3-6-10-25)29-19-27(13-15-31(29)39-23)41-35(43)36(44)42-28-14-16-32-30(20-28)34(18-24(2)40-32)38-22-26-11-7-4-8-12-26/h3-20H,21-22H2,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)
InChIKeyLFYDSEFIVPLPLB-UHFFFAOYSA-N
XLogP7.20
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide?
The IUPAC name of N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide (CID 15133388) is N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide.
What is the SMILES notation for N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide?
The canonical SMILES for N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide is Cc1cc(NCc2ccccc2)c2cc(NC(=O)C(=O)Nc3ccc4nc(C)cc(NCc5ccccc5)c4c3)ccc2n1.
What is the InChIKey of N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide?
The InChIKey is LFYDSEFIVPLPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O2/c1-23-17-33(37-21-25-9-5-3-6-10-25)29-19-27(13-15-31(29)39-23)41-35(43)36(44)42-28-14-16-32-30(20-28)34(18-24(2)40-32)38-22-26-11-7-4-8-12-26/h3-20H,21-22H2,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44).
What are the key properties of N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide?
N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide has a molecular weight of 580.69 g/mol, XLogP of 7.20, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(benzylamino)-2-methylquinolin-6-yl]oxamide is sourced from PubChem (CID 15133388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).