10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

C24H29ClN2O6 — CID 135296977

IUPAC10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCCC(C)(C)N1Cc2cc(OCCCOC3COC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H29ClN2O6/c1-4-24(2,3)27-11-15-8-22(33-7-5-6-32-16-13-31-14-16)19(25)9-17(15)20-10-21(28)18(23(29)30)12-26(20)27/h8-10,12,16H,4-7,11,13-14H2,1-3H3,(H,29,30)
InChIKeyHNRXDKZJAQKTLE-UHFFFAOYSA-N
MW476.96 g/mol
LogP3.69
Rot. Bonds9

About 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 135296977) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID135296977
Molecular FormulaC24H29ClN2O6
Molecular Weight476.96 g/mol
Exact Mass476.17
IUPAC Name10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCCC(C)(C)N1Cc2cc(OCCCOC3COC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C24H29ClN2O6/c1-4-24(2,3)27-11-15-8-22(33-7-5-6-32-16-13-31-14-16)19(25)9-17(15)20-10-21(28)18(23(29)30)12-26(20)27/h8-10,12,16H,4-7,11,13-14H2,1-3H3,(H,29,30)
InChIKeyHNRXDKZJAQKTLE-UHFFFAOYSA-N
XLogP3.69
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-chloro-6-(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)-9-(3-methoxypropoxy)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 135296924
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
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
(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
10-chloro-11-(3-methoxypropoxy)-15,15-dimethyl-5-oxo-1,2-diazatetracyclo[12.4.0.02,7.08,13]octadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 135296864
ethyl 6-(2-methylbutan-2-yl)-2-oxo-10-(trifluoromethoxy)-9-(trifluoromethylsulfonyloxy)-7H-pyrido[2,1-a]phthalazine-3-carboxylate
CID 142409226
(6R)-10-chloro-9-(3-methoxypropoxy)-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-16-carboxylic acid
CID 135296974
(6S)-10-chloro-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138692271
(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
10-chloro-9-(3-methoxypropoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 135313556
10-methoxy-9-(3-methoxypropoxy)-6-(2-methylpropyl)-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 126510080

Frequently Asked Questions

What is the IUPAC name of 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 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) is 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is CCC(C)(C)N1Cc2cc(OCCCOC3COC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is HNRXDKZJAQKTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-4-24(2,3)27-11-15-8-22(33-7-5-6-32-16-13-31-14-16)19(25)9-17(15)20-10-21(28)18(23(29)30)12-26(20)27/h8-10,12,16H,4-7,11,13-14H2,1-3H3,(H,29,30).
What are the key properties of 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 476.96 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-6-(2-methylbutan-2-yl)-9-[3-(oxetan-3-yloxy)propoxy]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 135296977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).