1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

C21H22N4O — CID 10247042

IUPAC1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C21H22N4O/c26-21(24-20-5-3-4-17-15-22-11-10-19(17)20)23-14-16-6-8-18(9-7-16)25-12-1-2-13-25/h3-11,15H,1-2,12-14H2,(H2,23,24,26)
InChIKeyZWDSBELFTIDUPJ-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.16
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea

1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (PubChem CID 10247042) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
PubChem CID10247042
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C21H22N4O/c26-21(24-20-5-3-4-17-15-22-11-10-19(17)20)23-14-16-6-8-18(9-7-16)25-12-1-2-13-25/h3-11,15H,1-2,12-14H2,(H2,23,24,26)
InChIKeyZWDSBELFTIDUPJ-UHFFFAOYSA-N
XLogP4.16
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

Lisuride
CID 28864
Terguride
CID 443951
PF-750
CID 25154868
1,3-Di-6-quinolylurea
CID 68281
2-Pyridin-3-yl-2,3-dihydro-1H-perimidine
CID 256661
A-425619
CID 8068410
Sgc707
CID 90642938
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea (CID 10247042) is 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is O=C(NCc1ccc(N2CCCC2)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
The InChIKey is ZWDSBELFTIDUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(24-20-5-3-4-17-15-22-11-10-19(17)20)23-14-16-6-8-18(9-7-16)25-12-1-2-13-25/h3-11,15H,1-2,12-14H2,(H2,23,24,26).
What are the key properties of 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea?
1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea has a molecular weight of 346.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 10247042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).