6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one

C25H28ClN3O3 — CID 139462475

IUPAC6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ncccn3)cn1C(C(C)(C)C)C2
InChIInChI=1S/C25H28ClN3O3/c1-25(2,3)23-12-16-11-22(32-10-6-9-31-4)19(26)13-17(16)20-14-21(30)18(15-29(20)23)24-27-7-5-8-28-24/h5,7-8,11,13-15,23H,6,9-10,12H2,1-4H3
InChIKeyBUAUOFIVNGOWII-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.18
Rot. Bonds6

About 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one

6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 139462475) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID139462475
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ncccn3)cn1C(C(C)(C)C)C2
InChIInChI=1S/C25H28ClN3O3/c1-25(2,3)23-12-16-11-22(32-10-6-9-31-4)19(26)13-17(16)20-14-21(30)18(15-29(20)23)24-27-7-5-8-28-24/h5,7-8,11,13-15,23H,6,9-10,12H2,1-4H3
InChIKeyBUAUOFIVNGOWII-UHFFFAOYSA-N
XLogP5.18
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 162003801
N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 139462385
(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132542
(6S)-3-acetyl-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 135132545
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
CID 158770990
6-tert-butyl-10-chloro-1-isocyano-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 140879827
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846
(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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 139462475) is 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(-c3ncccn3)cn1C(C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is BUAUOFIVNGOWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-25(2,3)23-12-16-11-22(32-10-6-9-31-4)19(26)13-17(16)20-14-21(30)18(15-29(20)23)24-27-7-5-8-28-24/h5,7-8,11,13-15,23H,6,9-10,12H2,1-4H3.
What are the key properties of 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one?
6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 453.97 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 139462475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).