1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea

C28H26ClN3O2 — CID 10344725

IUPAC1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
SMILESCOc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccc(Cl)c1
InChIInChI=1S/C28H26ClN3O2/c1-34-22-9-10-23-19(16-22)8-11-27(25(23)15-18-4-2-6-21(29)14-18)32-28(33)31-26-7-3-5-20-17-30-13-12-24(20)26/h2-7,9-10,12-14,16-17,25,27H,8,11,15H2,1H3,(H2,31,32,33)
InChIKeyYXOZWAFCDLJIBZ-UHFFFAOYSA-N
MW471.99 g/mol
LogP6.36
Rot. Bonds5

About 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea

1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea (PubChem CID 10344725) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
PubChem CID10344725
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
SMILESCOc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccc(Cl)c1
InChIInChI=1S/C28H26ClN3O2/c1-34-22-9-10-23-19(16-22)8-11-27(25(23)15-18-4-2-6-21(29)14-18)32-28(33)31-26-7-3-5-20-17-30-13-12-24(20)26/h2-7,9-10,12-14,16-17,25,27H,8,11,15H2,1H3,(H2,31,32,33)
InChIKeyYXOZWAFCDLJIBZ-UHFFFAOYSA-N
XLogP6.36
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea (CID 10344725) is 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea is COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccc(Cl)c1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
The InChIKey is YXOZWAFCDLJIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c1-34-22-9-10-23-19(16-22)8-11-27(25(23)15-18-4-2-6-21(29)14-18)32-28(33)31-26-7-3-5-20-17-30-13-12-24(20)26/h2-7,9-10,12-14,16-17,25,27H,8,11,15H2,1H3,(H2,31,32,33).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea?
1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea has a molecular weight of 471.99 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10344725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).