1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea

C22H19ClN4O2 — CID 69186040

IUPAC1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cc(Cl)ccc1C(=O)C1C2CNCC21)Nc1cccc2cnccc12
InChIInChI=1S/C22H19ClN4O2/c23-13-4-5-15(21(28)20-16-10-25-11-17(16)20)19(8-13)27-22(29)26-18-3-1-2-12-9-24-7-6-14(12)18/h1-9,16-17,20,25H,10-11H2,(H2,26,27,29)
InChIKeyYLCUIGKYNKSZAW-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.18
Rot. Bonds4

About 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea

1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea (PubChem CID 69186040) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea
PubChem CID69186040
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cc(Cl)ccc1C(=O)C1C2CNCC21)Nc1cccc2cnccc12
InChIInChI=1S/C22H19ClN4O2/c23-13-4-5-15(21(28)20-16-10-25-11-17(16)20)19(8-13)27-22(29)26-18-3-1-2-12-9-24-7-6-14(12)18/h1-9,16-17,20,25H,10-11H2,(H2,26,27,29)
InChIKeyYLCUIGKYNKSZAW-UHFFFAOYSA-N
XLogP4.18
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-[2-(2,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 10406200
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
5-chloro-2-(isoquinolin-5-ylamino)benzoic acid
CID 63537323
(2R)-5-chloro-N-isoquinolin-5-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 39995800
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
4-chloro-2-isoquinolin-5-ylbenzoic acid
CID 107989688
3-(4-chlorophenyl)-N-isoquinolin-5-ylpropanamide
CID 29372808
(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea (CID 69186040) is 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea is O=C(Nc1cc(Cl)ccc1C(=O)C1C2CNCC21)Nc1cccc2cnccc12.
What is the InChIKey of 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea?
The InChIKey is YLCUIGKYNKSZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-13-4-5-15(21(28)20-16-10-25-11-17(16)20)19(8-13)27-22(29)26-18-3-1-2-12-9-24-7-6-14(12)18/h1-9,16-17,20,25H,10-11H2,(H2,26,27,29).
What are the key properties of 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea?
1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea has a molecular weight of 406.87 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-azabicyclo[3.1.0]hexane-6-carbonyl)-5-chlorophenyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 69186040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).