3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one

C29H34N2O2 — CID 135228758

IUPAC3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCC(=O)c1cn2c(cc1=O)-c1cc(CC)c(-c3ccc(C)nc3)cc1CC2C(C)(C)C
InChIInChI=1S/C29H34N2O2/c1-7-9-26(32)24-17-31-25(15-27(24)33)23-12-19(8-2)22(20-11-10-18(3)30-16-20)13-21(23)14-28(31)29(4,5)6/h10-13,15-17,28H,7-9,14H2,1-6H3
InChIKeyGHEJBUSSDFDASK-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.57
Rot. Bonds5

About 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one

3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 135228758) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID135228758
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCC(=O)c1cn2c(cc1=O)-c1cc(CC)c(-c3ccc(C)nc3)cc1CC2C(C)(C)C
InChIInChI=1S/C29H34N2O2/c1-7-9-26(32)24-17-31-25(15-27(24)33)23-12-19(8-2)22(20-11-10-18(3)30-16-20)13-21(23)14-28(31)29(4,5)6/h10-13,15-17,28H,7-9,14H2,1-6H3
InChIKeyGHEJBUSSDFDASK-UHFFFAOYSA-N
XLogP6.57
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 135228758) is 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one is CCCC(=O)c1cn2c(cc1=O)-c1cc(CC)c(-c3ccc(C)nc3)cc1CC2C(C)(C)C.
What is the InChIKey of 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is GHEJBUSSDFDASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-7-9-26(32)24-17-31-25(15-27(24)33)23-12-19(8-2)22(20-11-10-18(3)30-16-20)13-21(23)14-28(31)29(4,5)6/h10-13,15-17,28H,7-9,14H2,1-6H3.
What are the key properties of 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one?
3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 442.60 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-6-tert-butyl-10-ethyl-9-(6-methyl-3-pyridinyl)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 135228758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).