9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one

C26H29ClN2O2 — CID 162003801

IUPAC9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ccccn3)cn1C(C(C)(C)C)C2
InChIInChI=1S/C26H29ClN2O2/c1-5-6-11-31-24-12-17-13-25(26(2,3)4)29-16-19(21-9-7-8-10-28-21)23(30)15-22(29)18(17)14-20(24)27/h7-10,12,14-16,25H,5-6,11,13H2,1-4H3
InChIKeyYSOFPGIZSYNGNU-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.55
Rot. Bonds5

About 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one

9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 162003801) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID162003801
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ccccn3)cn1C(C(C)(C)C)C2
InChIInChI=1S/C26H29ClN2O2/c1-5-6-11-31-24-12-17-13-25(26(2,3)4)29-16-19(21-9-7-8-10-28-21)23(30)15-22(29)18(17)14-20(24)27/h7-10,12,14-16,25H,5-6,11,13H2,1-4H3
InChIKeyYSOFPGIZSYNGNU-UHFFFAOYSA-N
XLogP6.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one with MolForge

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Launch Full Analysis

Related Compounds

9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 157392164
2-chloro-3-(3-methoxypropoxy)-10-pyridin-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one;ethane;propane
CID 155698523
N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 139462385
6-tert-butyl-9-heptoxy-10-methoxy-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 134425532
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
(6S)-10-chloro-9-(3-hydroxypropoxy)-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 130195045
3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 142344296
(6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132545
(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132542
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
CID 158770990
ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 162152298

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 162003801) is 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one is CCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ccccn3)cn1C(C(C)(C)C)C2.
What is the InChIKey of 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is YSOFPGIZSYNGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-5-6-11-31-24-12-17-13-25(26(2,3)4)29-16-19(21-9-7-8-10-28-21)23(30)15-22(29)18(17)14-20(24)27/h7-10,12,14-16,25H,5-6,11,13H2,1-4H3.
What are the key properties of 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 436.98 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 162003801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).