6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine

C29H30N2O — CID 59572612

IUPAC6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1cc3cc(C)ccc3nc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C29H30N2O/c1-17-8-10-23-21(12-17)16-26-28(30-23)31(24-11-9-18(2)13-25(24)32-26)27-19(3)14-22(15-20(27)4)29(5,6)7/h8-16H,1-7H3
InChIKeyAAANJWNGYZJMNF-UHFFFAOYSA-N
MW422.57 g/mol
LogP8.34
Rot. Bonds1

About 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine

6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine (PubChem CID 59572612) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine.

Molecular Properties

Compound Name6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
PubChem CID59572612
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
SMILESCc1ccc2c(c1)Oc1cc3cc(C)ccc3nc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C29H30N2O/c1-17-8-10-23-21(12-17)16-26-28(30-23)31(24-11-9-18(2)13-25(24)32-26)27-19(3)14-22(15-20(27)4)29(5,6)7/h8-16H,1-7H3
InChIKeyAAANJWNGYZJMNF-UHFFFAOYSA-N
XLogP8.34
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
2-(4-tert-butyl-2,6-dimethylphenyl)-6,12-dimethyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573258
2-(4-tert-butyl-2,6-dimethylphenyl)-6,12-dimethyl-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyrazino[2,3-b][1,4]benzoxazine;10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[4,3-b][1,4]benzoxazine
CID 157331391
11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
CID 59573303
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
2-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573057
5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
CID 59572486
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123
13-(4-tert-butyl-2,6-dimethylphenyl)-9,17-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 59572922
9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573352
2-(4-tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573067
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-2,4,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572237

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine?
The IUPAC name of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine (CID 59572612) is 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine.
What is the SMILES notation for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine?
The canonical SMILES for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine is Cc1ccc2c(c1)Oc1cc3cc(C)ccc3nc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine?
The InChIKey is AAANJWNGYZJMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-17-8-10-23-21(12-17)16-26-28(30-23)31(24-11-9-18(2)13-25(24)32-26)27-19(3)14-22(15-20(27)4)29(5,6)7/h8-16H,1-7H3.
What are the key properties of 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine?
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine has a molecular weight of 422.57 g/mol, XLogP of 8.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine is sourced from PubChem (CID 59572612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).