3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea

C23H28N4O2 — CID 1054125

IUPAC3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C23H28N4O2/c1-25(2)23(29)24-19-9-10-21(20(15-19)22(28)26-12-5-6-13-26)27-14-11-17-7-3-4-8-18(17)16-27/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3,(H,24,29)
InChIKeyHEEDVOPTNDCWAY-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.58
Rot. Bonds3

About 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea

3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea (PubChem CID 1054125) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
PubChem CID1054125
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C23H28N4O2/c1-25(2)23(29)24-19-9-10-21(20(15-19)22(28)26-12-5-6-13-26)27-14-11-17-7-3-4-8-18(17)16-27/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3,(H,24,29)
InChIKeyHEEDVOPTNDCWAY-UHFFFAOYSA-N
XLogP3.58
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
CID 1064216
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
CID 1054098
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42751226
1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 1064229
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 1064221
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 1063885
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 3538442
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 42762428
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]decanamide
CID 42751242
3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054111
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054086
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 42751239

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea (CID 1054125) is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea?
The InChIKey is HEEDVOPTNDCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25(2)23(29)24-19-9-10-21(20(15-19)22(28)26-12-5-6-13-26)27-14-11-17-7-3-4-8-18(17)16-27/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3,(H,24,29).
What are the key properties of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea?
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea has a molecular weight of 392.50 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea is sourced from PubChem (CID 1054125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).