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

C23H26N4O — CID 10429507

IUPAC1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C23H26N4O/c28-23(26-22-7-5-6-19-17-24-13-12-21(19)22)25-16-18-8-10-20(11-9-18)27-14-3-1-2-4-15-27/h5-13,17H,1-4,14-16H2,(H2,25,26,28)
InChIKeyVQVBGKYYNGAJRW-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.94
Rot. Bonds4

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

1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 10429507) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID10429507
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C23H26N4O/c28-23(26-22-7-5-6-19-17-24-13-12-21(19)22)25-16-18-8-10-20(11-9-18)27-14-3-1-2-4-15-27/h5-13,17H,1-4,14-16H2,(H2,25,26,28)
InChIKeyVQVBGKYYNGAJRW-UHFFFAOYSA-N
XLogP4.94
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

Sgc707
CID 90642938
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
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
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 10429507) is 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(N2CCCCCC2)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is VQVBGKYYNGAJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23(26-22-7-5-6-19-17-24-13-12-21(19)22)25-16-18-8-10-20(11-9-18)27-14-3-1-2-4-15-27/h5-13,17H,1-4,14-16H2,(H2,25,26,28).
What are the key properties of 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 374.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10429507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).