6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine

C29H40N2 — CID 134425749

IUPAC6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine
SMILESC=C1C=C2c3cc(CC)c(CN4CCCCC4)cc3CC(CC)N2C=C1C(=C)CCC
InChIInChI=1S/C29H40N2/c1-6-12-21(4)28-20-31-26(8-3)17-24-16-25(19-30-13-10-9-11-14-30)23(7-2)18-27(24)29(31)15-22(28)5/h15-16,18,20,26H,4-14,17,19H2,1-3H3
InChIKeyDCYGLXDAHBMXSX-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.02
Rot. Bonds7

About 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine

6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine (PubChem CID 134425749) has the molecular formula C29H40N2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine.

Molecular Properties

Compound Name6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine
PubChem CID134425749
Molecular FormulaC29H40N2
Molecular Weight416.65 g/mol
Exact Mass416.32
IUPAC Name6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine
SMILESC=C1C=C2c3cc(CC)c(CN4CCCCC4)cc3CC(CC)N2C=C1C(=C)CCC
InChIInChI=1S/C29H40N2/c1-6-12-21(4)28-20-31-26(8-3)17-24-16-25(19-30-13-10-9-11-14-30)23(7-2)18-27(24)29(31)15-22(28)5/h15-16,18,20,26H,4-14,17,19H2,1-3H3
InChIKeyDCYGLXDAHBMXSX-UHFFFAOYSA-N
XLogP7.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine?
The IUPAC name of 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine (CID 134425749) is 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine.
What is the SMILES notation for 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine?
The canonical SMILES for 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine is C=C1C=C2c3cc(CC)c(CN4CCCCC4)cc3CC(CC)N2C=C1C(=C)CCC.
What is the InChIKey of 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine?
The InChIKey is DCYGLXDAHBMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2/c1-6-12-21(4)28-20-31-26(8-3)17-24-16-25(19-30-13-10-9-11-14-30)23(7-2)18-27(24)29(31)15-22(28)5/h15-16,18,20,26H,4-14,17,19H2,1-3H3.
What are the key properties of 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine?
6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine has a molecular weight of 416.65 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-diethyl-2-methylidene-3-pent-1-en-2-yl-9-(piperidin-1-ylmethyl)-6,7-dihydrobenzo[a]quinolizine is sourced from PubChem (CID 134425749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).