1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea

C24H28N4O — CID 11234633

IUPAC1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C24H28N4O/c29-24(27-23-8-6-7-20-18-25-14-13-22(20)23)26-17-19-9-11-21(12-10-19)28-15-4-2-1-3-5-16-28/h6-14,18H,1-5,15-17H2,(H2,26,27,29)
InChIKeyOMGXJXMRPFLQQI-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.33
Rot. Bonds4

About 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 11234633) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID11234633
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C24H28N4O/c29-24(27-23-8-6-7-20-18-25-14-13-22(20)23)26-17-19-9-11-21(12-10-19)28-15-4-2-1-3-5-16-28/h6-14,18H,1-5,15-17H2,(H2,26,27,29)
InChIKeyOMGXJXMRPFLQQI-UHFFFAOYSA-N
XLogP5.33
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 11234633) is 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(N2CCCCCCC2)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is OMGXJXMRPFLQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c29-24(27-23-8-6-7-20-18-25-14-13-22(20)23)26-17-19-9-11-21(12-10-19)28-15-4-2-1-3-5-16-28/h6-14,18H,1-5,15-17H2,(H2,26,27,29).
What are the key properties of 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 388.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azocan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 11234633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).