1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea

C21H19IN4O3S — CID 25095204

IUPAC1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(S(=O)(=O)c3ccc(I)cc3)CC21
InChIInChI=1S/C21H19IN4O3S/c22-14-4-6-15(7-5-14)30(28,29)26-11-17-18(12-26)20(17)25-21(27)24-19-3-1-2-13-10-23-9-8-16(13)19/h1-10,17-18,20H,11-12H2,(H2,24,25,27)
InChIKeyAXFLOUKMYJYCLC-UHFFFAOYSA-N
MW534.38 g/mol
LogP3.28
Rot. Bonds4

About 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea

1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea (PubChem CID 25095204) has the molecular formula C21H19IN4O3S and a molecular weight of 534.38 g/mol. Its IUPAC name is 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
PubChem CID25095204
Molecular FormulaC21H19IN4O3S
Molecular Weight534.38 g/mol
Exact Mass534.02
IUPAC Name1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1C2CN(S(=O)(=O)c3ccc(I)cc3)CC21
InChIInChI=1S/C21H19IN4O3S/c22-14-4-6-15(7-5-14)30(28,29)26-11-17-18(12-26)20(17)25-21(27)24-19-3-1-2-13-10-23-9-8-16(13)19/h1-10,17-18,20H,11-12H2,(H2,24,25,27)
InChIKeyAXFLOUKMYJYCLC-UHFFFAOYSA-N
XLogP3.28
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
CID 8763187
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
1-isoquinolin-5-yl-3-[3-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097484
1-isoquinolin-5-yl-3-[3-[2-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25098049
(2R)-2-amino-N-isoquinolin-5-ylpentanamide
CID 107568420
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]-3-isoquinolin-5-ylurea
CID 95784354

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea (CID 25095204) is 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC1C2CN(S(=O)(=O)c3ccc(I)cc3)CC21.
What is the InChIKey of 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
The InChIKey is AXFLOUKMYJYCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN4O3S/c22-14-4-6-15(7-5-14)30(28,29)26-11-17-18(12-26)20(17)25-21(27)24-19-3-1-2-13-10-23-9-8-16(13)19/h1-10,17-18,20H,11-12H2,(H2,24,25,27).
What are the key properties of 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea?
1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea has a molecular weight of 534.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-iodophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 25095204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).