ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate

C26H36N2O6 — CID 135296934

IUPACethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OCC)c(OCCCOC)cc1CN2C(C)(C)CC
InChIInChI=1S/C26H36N2O6/c1-7-26(4,5)28-16-18-13-23(34-12-10-11-31-6)24(32-8-2)14-19(18)21-15-22(29)20(17-27(21)28)25(30)33-9-3/h13-15,17H,7-12,16H2,1-6H3
InChIKeyQDTQGXXSYBYJJN-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.15
Rot. Bonds11

About ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate

ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate (PubChem CID 135296934) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
PubChem CID135296934
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Nameethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OCC)c(OCCCOC)cc1CN2C(C)(C)CC
InChIInChI=1S/C26H36N2O6/c1-7-26(4,5)28-16-18-13-23(34-12-10-11-31-6)24(32-8-2)14-19(18)21-15-22(29)20(17-27(21)28)25(30)33-9-3/h13-15,17H,7-12,16H2,1-6H3
InChIKeyQDTQGXXSYBYJJN-UHFFFAOYSA-N
XLogP4.15
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate with MolForge

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Related Compounds

ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409234
ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409226
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 134223945
10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296977
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 126510080
ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 122457110
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
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
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756

Frequently Asked Questions

What is the IUPAC name of ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The IUPAC name of ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate (CID 135296934) is ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate.
What is the SMILES notation for ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The canonical SMILES for ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OCC)c(OCCCOC)cc1CN2C(C)(C)CC.
What is the InChIKey of ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The InChIKey is QDTQGXXSYBYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-7-26(4,5)28-16-18-13-23(34-12-10-11-31-6)24(32-8-2)14-19(18)21-15-22(29)20(17-27(21)28)25(30)33-9-3/h13-15,17H,7-12,16H2,1-6H3.
What are the key properties of ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate is sourced from PubChem (CID 135296934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).