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

C27H24ClN3O — CID 10478501

IUPAC1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCc2c(Cl)cccc2C1Cc1ccccc1
InChIInChI=1S/C27H24ClN3O/c28-24-10-5-9-21-22(24)12-13-26(23(21)16-18-6-2-1-3-7-18)31-27(32)30-25-11-4-8-19-17-29-15-14-20(19)25/h1-11,14-15,17,23,26H,12-13,16H2,(H2,30,31,32)
InChIKeyIGLYWXHZBJDYEO-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.35
Rot. Bonds4

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

1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (PubChem CID 10478501) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
PubChem CID10478501
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC1CCc2c(Cl)cccc2C1Cc1ccccc1
InChIInChI=1S/C27H24ClN3O/c28-24-10-5-9-21-22(24)12-13-26(23(21)16-18-6-2-1-3-7-18)31-27(32)30-25-11-4-8-19-17-29-15-14-20(19)25/h1-11,14-15,17,23,26H,12-13,16H2,(H2,30,31,32)
InChIKeyIGLYWXHZBJDYEO-UHFFFAOYSA-N
XLogP6.35
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

1-(1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
CID 10071063
1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
CID 58582386
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
4-(isoquinolin-5-ylcarbamoylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 46182448
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
1-naphthalen-1-yl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049579

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The IUPAC name of 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea (CID 10478501) is 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC1CCc2c(Cl)cccc2C1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
The InChIKey is IGLYWXHZBJDYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c28-24-10-5-9-21-22(24)12-13-26(23(21)16-18-6-2-1-3-7-18)31-27(32)30-25-11-4-8-19-17-29-15-14-20(19)25/h1-11,14-15,17,23,26H,12-13,16H2,(H2,30,31,32).
What are the key properties of 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea?
1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea has a molecular weight of 441.96 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10478501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).