6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine

C28H39N — CID 134425891

IUPAC6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine
SMILESC=CCCCCc1cc2c(cc1CC)C1=CCC(C(=C)C)=CN1C(C(C)(C)C)C2
InChIInChI=1S/C28H39N/c1-8-10-11-12-13-22-16-24-18-27(28(5,6)7)29-19-23(20(3)4)14-15-26(29)25(24)17-21(22)9-2/h8,15-17,19,27H,1,3,9-14,18H2,2,4-7H3
InChIKeyZSISPHJURCWASP-UHFFFAOYSA-N
MW389.63 g/mol
LogP7.63
Rot. Bonds7

About 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine

6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine (PubChem CID 134425891) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine.

Molecular Properties

Compound Name6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine
PubChem CID134425891
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine
SMILESC=CCCCCc1cc2c(cc1CC)C1=CCC(C(=C)C)=CN1C(C(C)(C)C)C2
InChIInChI=1S/C28H39N/c1-8-10-11-12-13-22-16-24-18-27(28(5,6)7)29-19-23(20(3)4)14-15-26(29)25(24)17-21(22)9-2/h8,15-17,19,27H,1,3,9-14,18H2,2,4-7H3
InChIKeyZSISPHJURCWASP-UHFFFAOYSA-N
XLogP7.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine?
The IUPAC name of 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine (CID 134425891) is 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine.
What is the SMILES notation for 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine?
The canonical SMILES for 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine is C=CCCCCc1cc2c(cc1CC)C1=CCC(C(=C)C)=CN1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine?
The InChIKey is ZSISPHJURCWASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N/c1-8-10-11-12-13-22-16-24-18-27(28(5,6)7)29-19-23(20(3)4)14-15-26(29)25(24)17-21(22)9-2/h8,15-17,19,27H,1,3,9-14,18H2,2,4-7H3.
What are the key properties of 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine?
6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine has a molecular weight of 389.63 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-ethyl-9-hex-5-enyl-3-prop-1-en-2-yl-6,7-dihydro-2H-benzo[a]quinolizine is sourced from PubChem (CID 134425891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).