ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C31H38N2O3 — CID 135228540

IUPACethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESC=C1C=CC(c2cc3c(cc2CC)-c2cc(=O)c(C(=O)OCC)cn2C(C(C)(C)C)C3)=CN1C(C)C
InChIInChI=1S/C31H38N2O3/c1-9-21-13-25-23(14-24(21)22-12-11-20(5)32(17-22)19(3)4)15-29(31(6,7)8)33-18-26(30(35)36-10-2)28(34)16-27(25)33/h11-14,16-19,29H,5,9-10,15H2,1-4,6-8H3
InChIKeyLCZJOPQUHGCPPI-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.53
Rot. Bonds5

About ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 135228540) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID135228540
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Nameethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESC=C1C=CC(c2cc3c(cc2CC)-c2cc(=O)c(C(=O)OCC)cn2C(C(C)(C)C)C3)=CN1C(C)C
InChIInChI=1S/C31H38N2O3/c1-9-21-13-25-23(14-24(21)22-12-11-20(5)32(17-22)19(3)4)15-29(31(6,7)8)33-18-26(30(35)36-10-2)28(34)16-27(25)33/h11-14,16-19,29H,5,9-10,15H2,1-4,6-8H3
InChIKeyLCZJOPQUHGCPPI-UHFFFAOYSA-N
XLogP6.53
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 135228540) is ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is C=C1C=CC(c2cc3c(cc2CC)-c2cc(=O)c(C(=O)OCC)cn2C(C(C)(C)C)C3)=CN1C(C)C.
What is the InChIKey of ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is LCZJOPQUHGCPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-9-21-13-25-23(14-24(21)22-12-11-20(5)32(17-22)19(3)4)15-29(31(6,7)8)33-18-26(30(35)36-10-2)28(34)16-27(25)33/h11-14,16-19,29H,5,9-10,15H2,1-4,6-8H3.
What are the key properties of ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-10-ethyl-9-(6-methylidene-1-propan-2-yl-3-pyridinyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 135228540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).