6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one

C22H26ClN5O4 — CID 146180864

IUPAC6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(-n3nn[nH]c3=O)cn21
InChIInChI=1S/C22H26ClN5O4/c1-3-4-6-15-9-14-10-21(32-8-5-7-31-2)17(23)11-16(14)18-12-20(29)19(13-27(15)18)28-22(30)24-25-26-28/h10-13,15H,3-9H2,1-2H3,(H,24,26,30)
InChIKeyIVALPBMWUUNRCE-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.14
Rot. Bonds9

About 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one

6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 146180864) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID146180864
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(-n3nn[nH]c3=O)cn21
InChIInChI=1S/C22H26ClN5O4/c1-3-4-6-15-9-14-10-21(32-8-5-7-31-2)17(23)11-16(14)18-12-20(29)19(13-27(15)18)28-22(30)24-25-26-28/h10-13,15H,3-9H2,1-2H3,(H,24,26,30)
InChIKeyIVALPBMWUUNRCE-UHFFFAOYSA-N
XLogP3.14
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 142344296
6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146180915
6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 139462475
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301642
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
6-ethyl-3-(hydroxymethyl)-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 118514440
6-ethyl-10-methoxy-9-(3-methoxypropoxy)-3-(methylaminomethyl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 118514449
N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 139462385
9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 162003801
10-chloro-9-ethoxy-6-ethyl-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 118285313

Frequently Asked Questions

What is the IUPAC name of 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 146180864) is 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one is CCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(-n3nn[nH]c3=O)cn21.
What is the InChIKey of 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is IVALPBMWUUNRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-3-4-6-15-9-14-10-21(32-8-5-7-31-2)17(23)11-16(14)18-12-20(29)19(13-27(15)18)28-22(30)24-25-26-28/h10-13,15H,3-9H2,1-2H3,(H,24,26,30).
What are the key properties of 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?
6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 459.93 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 146180864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).