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

C27H24BrN3O — CID 10028367

IUPAC1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCc2cc(Br)ccc2C1Cc1ccccc1
InChIInChI=1S/C27H24BrN3O/c28-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)31-27(32)30-25-8-4-7-20-17-29-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26H,9,12,15H2,(H2,30,31,32)
InChIKeyGRMQPDUTUVTBPO-UHFFFAOYSA-N
MW486.41 g/mol
LogP6.46
Rot. Bonds4

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

1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (PubChem CID 10028367) has the molecular formula C27H24BrN3O and a molecular weight of 486.41 g/mol. Its IUPAC name is 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
PubChem CID10028367
Molecular FormulaC27H24BrN3O
Molecular Weight486.41 g/mol
Exact Mass485.11
IUPAC Name1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCc2cc(Br)ccc2C1Cc1ccccc1
InChIInChI=1S/C27H24BrN3O/c28-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)31-27(32)30-25-8-4-7-20-17-29-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26H,9,12,15H2,(H2,30,31,32)
InChIKeyGRMQPDUTUVTBPO-UHFFFAOYSA-N
XLogP6.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The IUPAC name of 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (CID 10028367) is 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC1CCc2cc(Br)ccc2C1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The InChIKey is GRMQPDUTUVTBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O/c28-21-10-11-22-19(16-21)9-12-26(24(22)15-18-5-2-1-3-6-18)31-27(32)30-25-8-4-7-20-17-29-14-13-23(20)25/h1-8,10-11,13-14,16-17,24,26H,9,12,15H2,(H2,30,31,32).
What are the key properties of 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea has a molecular weight of 486.41 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10028367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).