1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea

C23H25N3O — CID 11485180

IUPAC1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc2c(c1)CCC2NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)
InChIKeyVPSCJCQPUGKRNC-UHFFFAOYSA-N
MW359.47 g/mol
LogP5.34
Rot. Bonds2

About 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea

1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea (PubChem CID 11485180) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
PubChem CID11485180
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
SMILESCC(C)(C)c1ccc2c(c1)CCC2NC(=O)Nc1cccc2cnccc12
InChIInChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27)
InChIKeyVPSCJCQPUGKRNC-UHFFFAOYSA-N
XLogP5.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 11244984
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
CID 94515114
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
CID 53250374
1-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264620
1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea
CID 141454703
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)thiourea
CID 24777890
4-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]indazole-1-carboxylic acid
CID 69114850
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
CID 70931135
1-[(2S)-1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-isoquinolin-5-ylurea
CID 58582386
1-(1-benzyl-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
CID 10071063
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-(1-benzylindazol-4-yl)-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea;1-(2-benzylindazol-4-yl)-3-[(1R)-5-tert-butyl-2,3-dihydro-1H-inden-1-yl]urea
CID 162200003

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea?
The IUPAC name of 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea (CID 11485180) is 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea is CC(C)(C)c1ccc2c(c1)CCC2NC(=O)Nc1cccc2cnccc12.
What is the InChIKey of 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea?
The InChIKey is VPSCJCQPUGKRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-23(2,3)17-8-9-18-15(13-17)7-10-21(18)26-22(27)25-20-6-4-5-16-14-24-12-11-19(16)20/h4-6,8-9,11-14,21H,7,10H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea?
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea has a molecular weight of 359.47 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea is sourced from PubChem (CID 11485180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).