1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea

C27H25N3O2 — CID 10070949

IUPAC1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCc2cc(O)ccc2C1Cc1ccccc1
InChIInChI=1S/C27H25N3O2/c31-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)30-27(32)29-25-8-4-7-20-17-28-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26,31H,9,12,15H2,(H2,29,30,32)
InChIKeyUFYQTAFLSSXIDE-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.40
Rot. Bonds4

About 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea

1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (PubChem CID 10070949) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
PubChem CID10070949
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCc2cc(O)ccc2C1Cc1ccccc1
InChIInChI=1S/C27H25N3O2/c31-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)30-27(32)29-25-8-4-7-20-17-28-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26,31H,9,12,15H2,(H2,29,30,32)
InChIKeyUFYQTAFLSSXIDE-UHFFFAOYSA-N
XLogP5.40
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The IUPAC name of 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (CID 10070949) is 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC1CCc2cc(O)ccc2C1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The InChIKey is UFYQTAFLSSXIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)30-27(32)29-25-8-4-7-20-17-28-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26,31H,9,12,15H2,(H2,29,30,32).
What are the key properties of 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea has a molecular weight of 423.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10070949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).