[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate

C24H25N3O6 — CID 44657081

IUPAC[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate
SMILESO=C(C[NH2+]CCc1ccc(O)cc1)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O
InChIInChI=1S/C22H23N3O2.C2H2O4/c26-16-10-8-15(9-11-16)12-13-23-14-21(27)25-22-17-4-1-2-6-19(17)24-20-7-3-5-18(20)22;3-1(4)2(5)6/h1-2,4,6,8-11,23,26H,3,5,7,12-14H2,(H,24,25,27);(H,3,4)(H,5,6)
InChIKeyHMICLUZFHIFHMI-UHFFFAOYSA-N
MW451.48 g/mol
LogP-0.01
Rot. Bonds6

About [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate

[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 44657081) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID44657081
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate
SMILESO=C(C[NH2+]CCc1ccc(O)cc1)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O
InChIInChI=1S/C22H23N3O2.C2H2O4/c26-16-10-8-15(9-11-16)12-13-23-14-21(27)25-22-17-4-1-2-6-19(17)24-20-7-3-5-18(20)22;3-1(4)2(5)6/h1-2,4,6,8-11,23,26H,3,5,7,12-14H2,(H,24,25,27);(H,3,4)(H,5,6)
InChIKeyHMICLUZFHIFHMI-UHFFFAOYSA-N
XLogP-0.01
TPSA156.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)
CID 44658222
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate
CID 44659981
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(dimethylamino)acetamide;oxalic acid
CID 44784201
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
CID 3955935
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-ylacetamide;oxalic acid
CID 6456059
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-diethylazanium
CID 7046168
2-(2-oxopyrrolidin-1-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)acetamide
CID 3078989
2-(4-benzhydrylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide
CID 3905231
2-[2-(4-hydroxyphenyl)ethylamino]-N-(1-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)acetamide;hydrochloride
CID 52994942
4-(1,2,3,4-tetrahydroacridin-9-ylamino)butylcarbamic acid
CID 118035689
N-(4-hydroxyphenyl)-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 3678676

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate (CID 44657081) is [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate is O=C(C[NH2+]CCc1ccc(O)cc1)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O.
What is the InChIKey of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is HMICLUZFHIFHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C2H2O4/c26-16-10-8-15(9-11-16)12-13-23-14-21(27)25-22-17-4-1-2-6-19(17)24-20-7-3-5-18(20)22;3-1(4)2(5)6/h1-2,4,6,8-11,23,26H,3,5,7,12-14H2,(H,24,25,27);(H,3,4)(H,5,6).
What are the key properties of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate?
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 451.48 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44657081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).