9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline

C29H34N4 — CID 126497165

IUPAC9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
SMILESC=CC1c2ccccc2N2c3cnc(-c4c(C(C)C)cccc4C(C)C)nc3N(C)C2C1C
InChIInChI=1S/C29H34N4/c1-8-20-19(6)29-32(7)28-25(33(29)24-15-10-9-12-23(20)24)16-30-27(31-28)26-21(17(2)3)13-11-14-22(26)18(4)5/h8-20,29H,1H2,2-7H3
InChIKeySFOXNHPJSPVGBF-UHFFFAOYSA-N
MW438.62 g/mol
LogP7.22
Rot. Bonds4

About 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline

9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline (PubChem CID 126497165) has the molecular formula C29H34N4 and a molecular weight of 438.62 g/mol. Its IUPAC name is 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline.

Molecular Properties

Compound Name9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
PubChem CID126497165
Molecular FormulaC29H34N4
Molecular Weight438.62 g/mol
Exact Mass438.28
IUPAC Name9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline
SMILESC=CC1c2ccccc2N2c3cnc(-c4c(C(C)C)cccc4C(C)C)nc3N(C)C2C1C
InChIInChI=1S/C29H34N4/c1-8-20-19(6)29-32(7)28-25(33(29)24-15-10-9-12-23(20)24)16-30-27(31-28)26-21(17(2)3)13-11-14-22(26)18(4)5/h8-20,29H,1H2,2-7H3
InChIKeySFOXNHPJSPVGBF-UHFFFAOYSA-N
XLogP7.22
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline?
The IUPAC name of 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline (CID 126497165) is 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline.
What is the SMILES notation for 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline?
The canonical SMILES for 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline is C=CC1c2ccccc2N2c3cnc(-c4c(C(C)C)cccc4C(C)C)nc3N(C)C2C1C.
What is the InChIKey of 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline?
The InChIKey is SFOXNHPJSPVGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4/c1-8-20-19(6)29-32(7)28-25(33(29)24-15-10-9-12-23(20)24)16-30-27(31-28)26-21(17(2)3)13-11-14-22(26)18(4)5/h8-20,29H,1H2,2-7H3.
What are the key properties of 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline?
9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline has a molecular weight of 438.62 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-di(propan-2-yl)phenyl]-5-ethenyl-6,7-dimethyl-6,6a-dihydro-5H-purino[7,8-a]quinoline is sourced from PubChem (CID 126497165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).