1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea

C22H22N4O2 — CID 25097484

IUPAC1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESCOc1ccccc1N1CC2C(C1)C2NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C22H22N4O2/c1-28-20-8-3-2-7-19(20)26-12-16-17(13-26)21(16)25-22(27)24-18-6-4-5-14-11-23-10-9-15(14)18/h2-11,16-17,21H,12-13H2,1H3,(H2,24,25,27)
InChIKeyJTTVUHYZXYQTMS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.50
Rot. Bonds4

About 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea

1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea (PubChem CID 25097484) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea
PubChem CID25097484
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea
SMILESCOc1ccccc1N1CC2C(C1)C2NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C22H22N4O2/c1-28-20-8-3-2-7-19(20)26-12-16-17(13-26)21(16)25-22(27)24-18-6-4-5-14-11-23-10-9-15(14)18/h2-11,16-17,21H,12-13H2,1H3,(H2,24,25,27)
InChIKeyJTTVUHYZXYQTMS-UHFFFAOYSA-N
XLogP3.50
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]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

1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25098049
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69184763
1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
CID 25095204
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
CID 95784354
N-cyclohexyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(naphthalen-1-ylcarbamoylamino)benzamide
CID 42659968
N-isoquinolin-5-yl-3,5-dimethoxybenzamide
CID 8763148
4-(isoquinolin-5-ylcarbamoylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 46182448
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea (CID 25097484) is 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea is COc1ccccc1N1CC2C(C1)C2NC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea?
The InChIKey is JTTVUHYZXYQTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-28-20-8-3-2-7-19(20)26-12-16-17(13-26)21(16)25-22(27)24-18-6-4-5-14-11-23-10-9-15(14)18/h2-11,16-17,21H,12-13H2,1H3,(H2,24,25,27).
What are the key properties of 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea?
1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea has a molecular weight of 374.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea is sourced from PubChem (CID 25097484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).