1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea

C23H26N4O2 — CID 10385728

IUPAC1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCC1CN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC(C)O1
InChIInChI=1S/C23H26N4O2/c1-16-14-27(15-17(2)29-16)20-8-6-18(7-9-20)12-25-23(28)26-22-5-3-4-19-13-24-11-10-21(19)22/h3-11,13,16-17H,12,14-15H2,1-2H3,(H2,25,26,28)
InChIKeyPBGIBLMGQBQELE-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.17
Rot. Bonds4

About 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 10385728) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID10385728
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCC1CN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC(C)O1
InChIInChI=1S/C23H26N4O2/c1-16-14-27(15-17(2)29-16)20-8-6-18(7-9-20)12-25-23(28)26-22-5-3-4-19-13-24-11-10-21(19)22/h3-11,13,16-17H,12,14-15H2,1-2H3,(H2,25,26,28)
InChIKeyPBGIBLMGQBQELE-UHFFFAOYSA-N
XLogP4.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 10385728) is 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea is CC1CN(c2ccc(CNC(=O)Nc3cccc4cnccc34)cc2)CC(C)O1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is PBGIBLMGQBQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-14-27(15-17(2)29-16)20-8-6-18(7-9-20)12-25-23(28)26-22-5-3-4-19-13-24-11-10-21(19)22/h3-11,13,16-17H,12,14-15H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 390.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10385728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).