1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea

C21H30N4O2 — CID 20910167

IUPAC1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
SMILESCC1CC(C)CN(CCCNC(=O)Nc2cn(C)c(=O)c3ccccc23)C1
InChIInChI=1S/C21H30N4O2/c1-15-11-16(2)13-25(12-15)10-6-9-22-21(27)23-19-14-24(3)20(26)18-8-5-4-7-17(18)19/h4-5,7-8,14-16H,6,9-13H2,1-3H3,(H2,22,23,27)
InChIKeyPMMLZSNEAQUKQH-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea

1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea (PubChem CID 20910167) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
PubChem CID20910167
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
SMILESCC1CC(C)CN(CCCNC(=O)Nc2cn(C)c(=O)c3ccccc23)C1
InChIInChI=1S/C21H30N4O2/c1-15-11-16(2)13-25(12-15)10-6-9-22-21(27)23-19-14-24(3)20(26)18-8-5-4-7-17(18)19/h4-5,7-8,14-16H,6,9-13H2,1-3H3,(H2,22,23,27)
InChIKeyPMMLZSNEAQUKQH-UHFFFAOYSA-N
XLogP3.03
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22334724
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111432382
1-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51952440
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 22334842
1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
CID 6624970
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 20865258
1-benzyl-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]urea
CID 51952341
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924472
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 86973220
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 70842274
1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 55767047
(2S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-phenylmethoxypropanamide
CID 98774084

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
The IUPAC name of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea (CID 20910167) is 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
The canonical SMILES for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea is CC1CC(C)CN(CCCNC(=O)Nc2cn(C)c(=O)c3ccccc23)C1.
What is the InChIKey of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
The InChIKey is PMMLZSNEAQUKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-15-11-16(2)13-25(12-15)10-6-9-22-21(27)23-19-14-24(3)20(26)18-8-5-4-7-17(18)19/h4-5,7-8,14-16H,6,9-13H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea?
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea has a molecular weight of 370.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea is sourced from PubChem (CID 20910167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).