1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea

C23H27N5O — CID 10452949

IUPAC1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea
SMILESNc1cc2c(NC(=O)NCc3ccc(N4CCCCCC4)cc3)cccc2cn1
InChIInChI=1S/C23H27N5O/c24-22-14-20-18(16-25-22)6-5-7-21(20)27-23(29)26-15-17-8-10-19(11-9-17)28-12-3-1-2-4-13-28/h5-11,14,16H,1-4,12-13,15H2,(H2,24,25)(H2,26,27,29)
InChIKeyNXWKXRQXUDWDHI-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.52
Rot. Bonds4

About 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea

1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea (PubChem CID 10452949) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea
PubChem CID10452949
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea
SMILESNc1cc2c(NC(=O)NCc3ccc(N4CCCCCC4)cc3)cccc2cn1
InChIInChI=1S/C23H27N5O/c24-22-14-20-18(16-25-22)6-5-7-21(20)27-23(29)26-15-17-8-10-19(11-9-17)28-12-3-1-2-4-13-28/h5-11,14,16H,1-4,12-13,15H2,(H2,24,25)(H2,26,27,29)
InChIKeyNXWKXRQXUDWDHI-UHFFFAOYSA-N
XLogP4.52
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-425619
CID 8068410
Sgc707
CID 90642938
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
N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550
N-[3-fluoro-4-(1-pyrrolidinyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 10022547
1-Isoquinolin-5-yl-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}urea
CID 10247042
N-5-isoquinolinyl-N'-[4-(4-morpholinyl)benzyl]urea
CID 10248092
1-Isoquinolin-5-yl-3-{[4-(thiomorpholin-4-yl)phenyl]methyl}urea
CID 10317518

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea (CID 10452949) is 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea is Nc1cc2c(NC(=O)NCc3ccc(N4CCCCCC4)cc3)cccc2cn1.
What is the InChIKey of 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea?
The InChIKey is NXWKXRQXUDWDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c24-22-14-20-18(16-25-22)6-5-7-21(20)27-23(29)26-15-17-8-10-19(11-9-17)28-12-3-1-2-4-13-28/h5-11,14,16H,1-4,12-13,15H2,(H2,24,25)(H2,26,27,29).
What are the key properties of 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea?
1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea has a molecular weight of 389.50 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoisoquinolin-5-yl)-3-[[4-(azepan-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 10452949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).