N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide

C25H31N3O3 — CID 22555965

IUPACN',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide
SMILESCCC(=O)N(Cc1c(-c2ccccc2)c2cc(OC)ccc2c(=O)n1C)N(CC)CC
InChIInChI=1S/C25H31N3O3/c1-6-23(29)28(27(7-2)8-3)17-22-24(18-12-10-9-11-13-18)21-16-19(31-5)14-15-20(21)25(30)26(22)4/h9-16H,6-8,17H2,1-5H3
InChIKeyBRCPRKGQJISCNX-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.21
Rot. Bonds8

About N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide

N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide (PubChem CID 22555965) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide.

Molecular Properties

Compound NameN',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide
PubChem CID22555965
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide
SMILESCCC(=O)N(Cc1c(-c2ccccc2)c2cc(OC)ccc2c(=O)n1C)N(CC)CC
InChIInChI=1S/C25H31N3O3/c1-6-23(29)28(27(7-2)8-3)17-22-24(18-12-10-9-11-13-18)21-16-19(31-5)14-15-20(21)25(30)26(22)4/h9-16H,6-8,17H2,1-5H3
InChIKeyBRCPRKGQJISCNX-UHFFFAOYSA-N
XLogP4.21
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide?
The IUPAC name of N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide (CID 22555965) is N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide.
What is the SMILES notation for N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide?
The canonical SMILES for N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide is CCC(=O)N(Cc1c(-c2ccccc2)c2cc(OC)ccc2c(=O)n1C)N(CC)CC.
What is the InChIKey of N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide?
The InChIKey is BRCPRKGQJISCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-6-23(29)28(27(7-2)8-3)17-22-24(18-12-10-9-11-13-18)21-16-19(31-5)14-15-20(21)25(30)26(22)4/h9-16H,6-8,17H2,1-5H3.
What are the key properties of N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide?
N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide has a molecular weight of 421.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(6-methoxy-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]propanehydrazide is sourced from PubChem (CID 22555965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).