1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea

C28H31N5O — CID 11568686

IUPAC1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2Cc1ccccc1
InChIInChI=1S/C28H31N5O/c1-28(2,3)20-12-13-26-21(16-20)24(14-15-33(26)18-19-8-5-4-6-9-19)31-27(34)30-23-10-7-11-25-22(23)17-29-32-25/h4-13,16-17,24H,14-15,18H2,1-3H3,(H,29,32)(H2,30,31,34)
InChIKeySFXDORUIZFRXSG-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.13
Rot. Bonds4

About 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea

1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea (PubChem CID 11568686) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea
PubChem CID11568686
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2Cc1ccccc1
InChIInChI=1S/C28H31N5O/c1-28(2,3)20-12-13-26-21(16-20)24(14-15-33(26)18-19-8-5-4-6-9-19)31-27(34)30-23-10-7-11-25-22(23)17-29-32-25/h4-13,16-17,24H,14-15,18H2,1-3H3,(H,29,32)(H2,30,31,34)
InChIKeySFXDORUIZFRXSG-UHFFFAOYSA-N
XLogP6.13
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.13
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-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea (CID 11568686) is 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea is CC(C)(C)c1ccc2c(c1)C(NC(=O)Nc1cccc3[nH]ncc13)CCN2Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea?
The InChIKey is SFXDORUIZFRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-28(2,3)20-12-13-26-21(16-20)24(14-15-33(26)18-19-8-5-4-6-9-19)31-27(34)30-23-10-7-11-25-22(23)17-29-32-25/h4-13,16-17,24H,14-15,18H2,1-3H3,(H,29,32)(H2,30,31,34).
What are the key properties of 1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea?
1-(1-benzyl-6-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea has a molecular weight of 453.59 g/mol, XLogP of 6.13, 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-tert-butyl-3,4-dihydro-2H-quinolin-4-yl)-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 11568686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).