1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea

C23H25N5O4 — CID 166210887

IUPAC1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea
SMILESO=C1CN(C(=O)c2ccc(CNC(=O)NCc3ccc4c(c3)C(=O)NCC4)cc2)CCN1
InChIInChI=1S/C23H25N5O4/c29-20-14-28(10-9-24-20)22(31)18-5-1-15(2-6-18)12-26-23(32)27-13-16-3-4-17-7-8-25-21(30)19(17)11-16/h1-6,11H,7-10,12-14H2,(H,24,29)(H,25,30)(H2,26,27,32)
InChIKeyGLMPCAGSWRVGAN-UHFFFAOYSA-N
MW435.48 g/mol
LogP0.54
Rot. Bonds5

About 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea

1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea (PubChem CID 166210887) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea
PubChem CID166210887
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea
SMILESO=C1CN(C(=O)c2ccc(CNC(=O)NCc3ccc4c(c3)C(=O)NCC4)cc2)CCN1
InChIInChI=1S/C23H25N5O4/c29-20-14-28(10-9-24-20)22(31)18-5-1-15(2-6-18)12-26-23(32)27-13-16-3-4-17-7-8-25-21(30)19(17)11-16/h1-6,11H,7-10,12-14H2,(H,24,29)(H,25,30)(H2,26,27,32)
InChIKeyGLMPCAGSWRVGAN-UHFFFAOYSA-N
XLogP0.54
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea with MolForge

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Related Compounds

(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
CID 119283797
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119713198
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009779
3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 60518891
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799
4-[4-[(dimethylamino)methyl]benzoyl]piperazin-2-one
CID 62734574
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111305731

Frequently Asked Questions

What is the IUPAC name of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea (CID 166210887) is 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea is O=C1CN(C(=O)c2ccc(CNC(=O)NCc3ccc4c(c3)C(=O)NCC4)cc2)CCN1.
What is the InChIKey of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea?
The InChIKey is GLMPCAGSWRVGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c29-20-14-28(10-9-24-20)22(31)18-5-1-15(2-6-18)12-26-23(32)27-13-16-3-4-17-7-8-25-21(30)19(17)11-16/h1-6,11H,7-10,12-14H2,(H,24,29)(H,25,30)(H2,26,27,32).
What are the key properties of 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea?
1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea has a molecular weight of 435.48 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea is sourced from PubChem (CID 166210887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).