ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate

C25H36N2O6 — CID 142409234

IUPACethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCC.CCOC(=O)c1cn2c(cc1=O)-c1cc(O)c(OCCCOC)cc1CN2C(C)(C)C
InChIInChI=1S/C23H30N2O6.C2H6/c1-6-30-22(28)17-14-24-18(12-19(17)26)16-11-20(27)21(31-9-7-8-29-5)10-15(16)13-25(24)23(2,3)4;1-2/h10-12,14,27H,6-9,13H2,1-5H3;1-2H3
InChIKeyOAUAAQCLUMXHKO-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.09
Rot. Bonds7

About ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate

ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate (PubChem CID 142409234) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
PubChem CID142409234
Molecular FormulaC25H36N2O6
Molecular Weight460.57 g/mol
Exact Mass460.26
IUPAC Nameethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
SMILESCC.CCOC(=O)c1cn2c(cc1=O)-c1cc(O)c(OCCCOC)cc1CN2C(C)(C)C
InChIInChI=1S/C23H30N2O6.C2H6/c1-6-30-22(28)17-14-24-18(12-19(17)26)16-11-20(27)21(31-9-7-8-29-5)10-15(16)13-25(24)23(2,3)4;1-2/h10-12,14,27H,6-9,13H2,1-5H3;1-2H3
InChIKeyOAUAAQCLUMXHKO-UHFFFAOYSA-N
XLogP4.09
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate with MolForge

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Related Compounds

ethyl 10-ethoxy-9-(3-methoxypropoxy)-6-(2-methylbutan-2-yl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 135296934
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 134223945
ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409226
ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
tert-butyl 10-hydroxy-9-methoxy-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 126540375
3-acetyl-6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-6-tert-butyl-10-methoxy-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-10-chloro-6-(1,1-difluoro-2-methylpropan-2-yl)-1-fluoro-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-6-(1,1-difluoro-2-methylpropan-2-yl)-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-7H-pyrido[2,1-a]phthalazin-2-one;3-acetyl-1-fluoro-10-methoxy-9-(3-methoxypropoxy)-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
CID 162257976
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
10-hydroxy-6-(1-methoxy-2-methylpropan-2-yl)-9-(3-methoxypropoxy)-N,2-dioxo-6,7-dihydrobenzo[a]quinolizine-3-carboxamide
CID 130195011
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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The IUPAC name of ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate (CID 142409234) is ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The canonical SMILES for ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate is CC.CCOC(=O)c1cn2c(cc1=O)-c1cc(O)c(OCCCOC)cc1CN2C(C)(C)C.
What is the InChIKey of ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
The InChIKey is OAUAAQCLUMXHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6.C2H6/c1-6-30-22(28)17-14-24-18(12-19(17)26)16-11-20(27)21(31-9-7-8-29-5)10-15(16)13-25(24)23(2,3)4;1-2/h10-12,14,27H,6-9,13H2,1-5H3;1-2H3.
What are the key properties of ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate?
ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-tert-butyl-10-hydroxy-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylate is sourced from PubChem (CID 142409234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).